[1-benzyl-3-(dodecoxymethyl)benzimidazol-1-ium-2-yl]-phenylmethanol

C34H45N2O2+ — CID 3654215

IUPAC[1-benzyl-3-(dodecoxymethyl)benzimidazol-1-ium-2-yl]-phenylmethanol
SMILESCCCCCCCCCCCCOCn1c(C(O)c2ccccc2)[n+](Cc2ccccc2)c2ccccc21
InChIInChI=1S/C34H45N2O2/c1-2-3-4-5-6-7-8-9-10-19-26-38-28-36-32-25-18-17-24-31(32)35(27-29-20-13-11-14-21-29)34(36)33(37)30-22-15-12-16-23-30/h11-18,20-25,33,37H,2-10,19,26-28H2,1H3/q+1
InChIKeyFMJONGFFVDJVNO-UHFFFAOYSA-N
MW513.75 g/mol
LogP7.95
Rot. Bonds17

About [1-benzyl-3-(dodecoxymethyl)benzimidazol-1-ium-2-yl]-phenylmethanol

[1-benzyl-3-(dodecoxymethyl)benzimidazol-1-ium-2-yl]-phenylmethanol (PubChem CID 3654215) has the molecular formula C34H45N2O2+ and a molecular weight of 513.75 g/mol. Its IUPAC name is [1-benzyl-3-(dodecoxymethyl)benzimidazol-1-ium-2-yl]-phenylmethanol.

Molecular Properties

Compound Name[1-benzyl-3-(dodecoxymethyl)benzimidazol-1-ium-2-yl]-phenylmethanol
PubChem CID3654215
Molecular FormulaC34H45N2O2+
Molecular Weight513.75 g/mol
Exact Mass513.35
IUPAC Name[1-benzyl-3-(dodecoxymethyl)benzimidazol-1-ium-2-yl]-phenylmethanol
SMILESCCCCCCCCCCCCOCn1c(C(O)c2ccccc2)[n+](Cc2ccccc2)c2ccccc21
InChIInChI=1S/C34H45N2O2/c1-2-3-4-5-6-7-8-9-10-19-26-38-28-36-32-25-18-17-24-31(32)35(27-29-20-13-11-14-21-29)34(36)33(37)30-22-15-12-16-23-30/h11-18,20-25,33,37H,2-10,19,26-28H2,1H3/q+1
InChIKeyFMJONGFFVDJVNO-UHFFFAOYSA-N
XLogP7.95
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.75
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[1-(dodecoxymethyl)-3-methylbenzimidazol-3-ium-2-yl]-1-phenylethanol
CID 4317019
1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium
CID 5163464
1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
CID 10640212
1-(2-amino-3-pentylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 4161435
(2S)-1-(2-amino-3-hexylbenzimidazol-1-ium-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 2068605
octadecoxy(phenyl)methanol
CID 141167921
nonoxy(phenyl)methanol
CID 70405769
hexakis(decane);ethylbenzene
CID 173398562
2-(2-amino-3-hexadecylbenzimidazol-1-ium-1-yl)-1-(3,4-dimethoxyphenyl)ethanol chloride
CID 44656921
azane;hexoxymethylbenzene
CID 174805489
3-decoxypropylbenzene
CID 150065328
4-octadecoxybutylbenzene
CID 70977182

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-3-(dodecoxymethyl)benzimidazol-1-ium-2-yl]-phenylmethanol?
The IUPAC name of [1-benzyl-3-(dodecoxymethyl)benzimidazol-1-ium-2-yl]-phenylmethanol (CID 3654215) is [1-benzyl-3-(dodecoxymethyl)benzimidazol-1-ium-2-yl]-phenylmethanol.
What is the SMILES notation for [1-benzyl-3-(dodecoxymethyl)benzimidazol-1-ium-2-yl]-phenylmethanol?
The canonical SMILES for [1-benzyl-3-(dodecoxymethyl)benzimidazol-1-ium-2-yl]-phenylmethanol is CCCCCCCCCCCCOCn1c(C(O)c2ccccc2)[n+](Cc2ccccc2)c2ccccc21.
What is the InChIKey of [1-benzyl-3-(dodecoxymethyl)benzimidazol-1-ium-2-yl]-phenylmethanol?
The InChIKey is FMJONGFFVDJVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N2O2/c1-2-3-4-5-6-7-8-9-10-19-26-38-28-36-32-25-18-17-24-31(32)35(27-29-20-13-11-14-21-29)34(36)33(37)30-22-15-12-16-23-30/h11-18,20-25,33,37H,2-10,19,26-28H2,1H3/q+1.
What are the key properties of [1-benzyl-3-(dodecoxymethyl)benzimidazol-1-ium-2-yl]-phenylmethanol?
[1-benzyl-3-(dodecoxymethyl)benzimidazol-1-ium-2-yl]-phenylmethanol has a molecular weight of 513.75 g/mol, XLogP of 7.95, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-3-(dodecoxymethyl)benzimidazol-1-ium-2-yl]-phenylmethanol is sourced from PubChem (CID 3654215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).