8-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-8-aza-5-azoniaspiro[4.6]undecane bromide

C21H33BrN4O — CID 10836708

IUPAC8-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-8-aza-5-azoniaspiro[4.6]undecane bromide
SMILESCCOCCn1c(CN2CCC[N+]3(CCCC3)CC2)nc2ccccc21.[Br-]
InChIInChI=1S/C21H33N4O.BrH/c1-2-26-17-12-24-20-9-4-3-8-19(20)22-21(24)18-23-10-7-15-25(16-11-23)13-5-6-14-25;/h3-4,8-9H,2,5-7,10-18H2,1H3;1H/q+1;/p-1
InChIKeyGQNVBUDKWNFBFT-UHFFFAOYSA-M
MW437.43 g/mol
LogP-0.11
Rot. Bonds6

About 8-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-8-aza-5-azoniaspiro[4.6]undecane bromide

8-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-8-aza-5-azoniaspiro[4.6]undecane bromide (PubChem CID 10836708) has the molecular formula C21H33BrN4O and a molecular weight of 437.43 g/mol. Its IUPAC name is 8-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-8-aza-5-azoniaspiro[4.6]undecane bromide.

Molecular Properties

Compound Name8-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-8-aza-5-azoniaspiro[4.6]undecane bromide
PubChem CID10836708
Molecular FormulaC21H33BrN4O
Molecular Weight437.43 g/mol
Exact Mass436.18
IUPAC Name8-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-8-aza-5-azoniaspiro[4.6]undecane bromide
SMILESCCOCCn1c(CN2CCC[N+]3(CCCC3)CC2)nc2ccccc21.[Br-]
InChIInChI=1S/C21H33N4O.BrH/c1-2-26-17-12-24-20-9-4-3-8-19(20)22-21(24)18-23-10-7-15-25(16-11-23)13-5-6-14-25;/h3-4,8-9H,2,5-7,10-18H2,1H3;1H/q+1;/p-1
InChIKeyGQNVBUDKWNFBFT-UHFFFAOYSA-M
XLogP-0.11
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

8-[1-(2-ethoxyethyl)benzimidazol-2-yl]-8-aza-5-azoniaspiro[4.6]undecane
CID 10812202
2-(1,4-diazepan-1-ylmethyl)-1-(2-methoxyethyl)benzimidazole
CID 62823945
2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazole
CID 2985021
1-(2-ethoxyethyl)-2-(phenoxymethyl)benzimidazole
CID 3326466
2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 18885338
2-[(4-methylpiperazin-1-yl)methyl]-1-propylbenzimidazole;hydrochloride
CID 171151742
2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole
CID 18885402
1-(2-ethoxyethyl)-2-(1-methylpiperazin-1-ium-1-yl)benzimidazole
CID 19800100
1-[4-(2-methoxyphenoxy)butyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 18885019
2-(azepan-1-ylmethyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole
CID 18885411
2-(1,4-diazepan-1-ylmethyl)-3-(2-ethoxyethyl)imidazo[4,5-b]pyridine
CID 19911562
7-[3-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one
CID 53389551

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-8-aza-5-azoniaspiro[4.6]undecane bromide?
The IUPAC name of 8-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-8-aza-5-azoniaspiro[4.6]undecane bromide (CID 10836708) is 8-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-8-aza-5-azoniaspiro[4.6]undecane bromide.
What is the SMILES notation for 8-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-8-aza-5-azoniaspiro[4.6]undecane bromide?
The canonical SMILES for 8-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-8-aza-5-azoniaspiro[4.6]undecane bromide is CCOCCn1c(CN2CCC[N+]3(CCCC3)CC2)nc2ccccc21.[Br-].
What is the InChIKey of 8-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-8-aza-5-azoniaspiro[4.6]undecane bromide?
The InChIKey is GQNVBUDKWNFBFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H33N4O.BrH/c1-2-26-17-12-24-20-9-4-3-8-19(20)22-21(24)18-23-10-7-15-25(16-11-23)13-5-6-14-25;/h3-4,8-9H,2,5-7,10-18H2,1H3;1H/q+1;/p-1.
What are the key properties of 8-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-8-aza-5-azoniaspiro[4.6]undecane bromide?
8-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-8-aza-5-azoniaspiro[4.6]undecane bromide has a molecular weight of 437.43 g/mol, XLogP of -0.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-8-aza-5-azoniaspiro[4.6]undecane bromide is sourced from PubChem (CID 10836708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).