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

C20H31N4O+ — CID 10812202

IUPAC8-[1-(2-ethoxyethyl)benzimidazol-2-yl]-8-aza-5-azoniaspiro[4.6]undecane
SMILESCCOCCn1c(N2CCC[N+]3(CCCC3)CC2)nc2ccccc21
InChIInChI=1S/C20H31N4O/c1-2-25-17-12-23-19-9-4-3-8-18(19)21-20(23)22-10-7-15-24(16-11-22)13-5-6-14-24/h3-4,8-9H,2,5-7,10-17H2,1H3/q+1
InChIKeyQQWSYJBEXSSTAO-UHFFFAOYSA-N
MW343.50 g/mol
LogP2.89
Rot. Bonds5

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

8-[1-(2-ethoxyethyl)benzimidazol-2-yl]-8-aza-5-azoniaspiro[4.6]undecane (PubChem CID 10812202) has the molecular formula C20H31N4O+ and a molecular weight of 343.50 g/mol. Its IUPAC name is 8-[1-(2-ethoxyethyl)benzimidazol-2-yl]-8-aza-5-azoniaspiro[4.6]undecane.

Molecular Properties

Compound Name8-[1-(2-ethoxyethyl)benzimidazol-2-yl]-8-aza-5-azoniaspiro[4.6]undecane
PubChem CID10812202
Molecular FormulaC20H31N4O+
Molecular Weight343.50 g/mol
Exact Mass343.25
IUPAC Name8-[1-(2-ethoxyethyl)benzimidazol-2-yl]-8-aza-5-azoniaspiro[4.6]undecane
SMILESCCOCCn1c(N2CCC[N+]3(CCCC3)CC2)nc2ccccc21
InChIInChI=1S/C20H31N4O/c1-2-25-17-12-23-19-9-4-3-8-18(19)21-20(23)22-10-7-15-24(16-11-22)13-5-6-14-24/h3-4,8-9H,2,5-7,10-17H2,1H3/q+1
InChIKeyQQWSYJBEXSSTAO-UHFFFAOYSA-N
XLogP2.89
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 52.89
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

1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
CID 3219
8-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-8-aza-5-azoniaspiro[4.6]undecane bromide
CID 10836708
bis((Z)-but-2-enedioic acid);1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
CID 46878555
1-(2-ethoxyethyl)-2-[4-(4-pyrazol-1-ylbutyl)-1,4-diazepan-1-yl]benzimidazole
CID 10476696
(3S)-1-[1-(2-ethoxyethyl)benzimidazol-2-yl]-N,N-dimethylpyrrolidin-3-amine
CID 46889258
(E)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-[4-(trideuterio(113C)methyl)-1,4-diazepan-1-yl]benzimidazole
CID 163321870
bis((E)-but-2-enedioic acid);2-(4-methyl-1,4-diazepan-1-yl)-1-(2-propoxyethyl)benzimidazole
CID 6448431
1-[2-(cyclopropylmethoxy)ethyl]-2-(1,4-diazepan-1-yl)benzimidazole
CID 18464495
1-(2-ethoxyethyl)-2-(1-methylpiperazin-1-ium-1-yl)benzimidazole
CID 19800100
N-[2-(3,4-difluorophenyl)-4-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 21223826
(S)-[1-(2-ethoxyethyl)benzimidazol-2-yl]-phenylmethanol
CID 6998450
N-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide
CID 3733941

Frequently Asked Questions

What is the IUPAC name of 8-[1-(2-ethoxyethyl)benzimidazol-2-yl]-8-aza-5-azoniaspiro[4.6]undecane?
The IUPAC name of 8-[1-(2-ethoxyethyl)benzimidazol-2-yl]-8-aza-5-azoniaspiro[4.6]undecane (CID 10812202) is 8-[1-(2-ethoxyethyl)benzimidazol-2-yl]-8-aza-5-azoniaspiro[4.6]undecane.
What is the SMILES notation for 8-[1-(2-ethoxyethyl)benzimidazol-2-yl]-8-aza-5-azoniaspiro[4.6]undecane?
The canonical SMILES for 8-[1-(2-ethoxyethyl)benzimidazol-2-yl]-8-aza-5-azoniaspiro[4.6]undecane is CCOCCn1c(N2CCC[N+]3(CCCC3)CC2)nc2ccccc21.
What is the InChIKey of 8-[1-(2-ethoxyethyl)benzimidazol-2-yl]-8-aza-5-azoniaspiro[4.6]undecane?
The InChIKey is QQWSYJBEXSSTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N4O/c1-2-25-17-12-23-19-9-4-3-8-18(19)21-20(23)22-10-7-15-24(16-11-22)13-5-6-14-24/h3-4,8-9H,2,5-7,10-17H2,1H3/q+1.
What are the key properties of 8-[1-(2-ethoxyethyl)benzimidazol-2-yl]-8-aza-5-azoniaspiro[4.6]undecane?
8-[1-(2-ethoxyethyl)benzimidazol-2-yl]-8-aza-5-azoniaspiro[4.6]undecane has a molecular weight of 343.50 g/mol, XLogP of 2.89, 5 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]-8-aza-5-azoniaspiro[4.6]undecane is sourced from PubChem (CID 10812202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).