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Vecuronium bromide

ChemSpider ID: 36357
Molecular Formula: C₃₄H₅₇BrN₂O₄
Average mass: 637.731384 Da
Monoisotopic mass: 636.350159 Da
Systematic name

(2β,3α,5α,16β,17β)-3,17-Diacetoxy-16-(1-methyl-1-piperidiniumyl)-2-(1-piperidinyl)androstane bromide
SMILES and InChIs

SMILES:

CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-] Copied

Std. InChI:

InChI=1S/C34H57N2O4.BrH/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;/h25-32H,6-22H2,1-5H3;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1 Copied

Std. InChIKey:

VEPSYABRBFXYIB-PWXDFCLTSA-M Copied
Cite this record
CSID:36357, http://www.chemspider.com/Chemical-Structure.36357.html (accessed 08:32, Jul 28, 2014) Copied

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(2β,3α,5α,16β,17β)-3,17-bis(acetyloxy)-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane bromide

(2β,3α,5α,16β,17β)-3,17-Diacetoxy-16-(1-methyl-1-piperidiniumyl)-2-(1-piperidinyl)androstanbromid [German] [ACD/IUPAC Name]

(2β,3α,5α,16β,17β)-3,17-Diacetoxy-16-(1-methyl-1-piperidiniumyl)-2-(1-piperidinyl)androstane bromide [ACD/IUPAC Name]

(2β,3α,5α,16β,17β)-3,17-Diacetoxy-16-(1-methylpiperidinium-1-yl)-2-(piperidin-1-yl)androstane bromide

Androstane-3,17-diol, 16-(1-methyl-1-piperidiniumyl)-2-(1-piperidinyl)-, bromide, diacetate (ester), (2β,3α,5α,16β,17β)- (1:1) [ACD/Index Name]

Bromure de (2β,3α,5α,16β,17β)-3,17-diacétoxy-16-(1-méthyl-1-pipéridiniumyl)-2-(1-pipéridinyl)androstane [French] [ACD/IUPAC Name]

Piperidinium, 1-((2β,3α,5α,16β,17β)-3,17-bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl)-1-methyl-, bromide

Vecuronium bromide

(+)-1-(3,17-Diacetoxy-2-piperidino-5-androstan-16-yl)-1-methylpiperidinium bromide

[50700-72-6]

More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

D00767 [DBID]

NC-45 [DBID]

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon
Predicted - Mcule

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:		#H bond donors:
#Freely Rotating Bonds:		Polar Surface Area:	Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

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Vecuronium bromide

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Vecuronium bromide

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