(1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol

C15H23N2O+ — CID 87324485

IUPAC(1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol
SMILESCCCCC[n+]1c(CO)n(CC)c2ccccc21
InChIInChI=1S/C15H23N2O/c1-3-5-8-11-17-14-10-7-6-9-13(14)16(4-2)15(17)12-18/h6-7,9-10,18H,3-5,8,11-12H2,1-2H3/q+1
InChIKeyPOAGTJZZZKYRJP-UHFFFAOYSA-N
MW247.36 g/mol
LogP2.63
Rot. Bonds6

About (1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol

(1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol (PubChem CID 87324485) has the molecular formula C15H23N2O+ and a molecular weight of 247.36 g/mol. Its IUPAC name is (1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol.

Molecular Properties

Compound Name(1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol
PubChem CID87324485
Molecular FormulaC15H23N2O+
Molecular Weight247.36 g/mol
Exact Mass247.18
IUPAC Name(1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol
SMILESCCCCC[n+]1c(CO)n(CC)c2ccccc21
InChIInChI=1S/C15H23N2O/c1-3-5-8-11-17-14-10-7-6-9-13(14)16(4-2)15(17)12-18/h6-7,9-10,18H,3-5,8,11-12H2,1-2H3/q+1
InChIKeyPOAGTJZZZKYRJP-UHFFFAOYSA-N
XLogP2.63
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1,3-diethylbenzimidazol-3-ium-2-yl)methanol
CID 3280571
1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide
CID 153338163
benzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide
CID 87323985
(1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide
CID 87324431
2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol
CID 153467521
4-heptyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-4-ium
CID 59324088
1-[3-(1,3-dioxolan-2-yl)propyl]-3-ethyl-2-phenylbenzimidazol-1-ium perchlorate
CID 159399220
10-octadecylacridin-10-ium
CID 19067410
1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium
CID 153467496
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine
CID 2243537
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one
CID 40524205
(5-butyl-1-ethylpyrrol-2-yl)methanol
CID 100793109

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol?
The IUPAC name of (1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol (CID 87324485) is (1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol.
What is the SMILES notation for (1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol?
The canonical SMILES for (1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol is CCCCC[n+]1c(CO)n(CC)c2ccccc21.
What is the InChIKey of (1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol?
The InChIKey is POAGTJZZZKYRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N2O/c1-3-5-8-11-17-14-10-7-6-9-13(14)16(4-2)15(17)12-18/h6-7,9-10,18H,3-5,8,11-12H2,1-2H3/q+1.
What are the key properties of (1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol?
(1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol has a molecular weight of 247.36 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol is sourced from PubChem (CID 87324485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).