2-[1-(dodecoxymethyl)-3-methylbenzimidazol-3-ium-2-yl]-1-phenylethanol

C29H43N2O2+ — CID 4317019

IUPAC2-[1-(dodecoxymethyl)-3-methylbenzimidazol-3-ium-2-yl]-1-phenylethanol
SMILESCCCCCCCCCCCCOCn1c(CC(O)c2ccccc2)[n+](C)c2ccccc21
InChIInChI=1S/C29H43N2O2/c1-3-4-5-6-7-8-9-10-11-17-22-33-24-31-27-21-16-15-20-26(27)30(2)29(31)23-28(32)25-18-13-12-14-19-25/h12-16,18-21,28,32H,3-11,17,22-24H2,1-2H3/q+1
InChIKeyNYDCQQKHOQYYTO-UHFFFAOYSA-N
MW451.68 g/mol
LogP6.64
Rot. Bonds16

About 2-[1-(dodecoxymethyl)-3-methylbenzimidazol-3-ium-2-yl]-1-phenylethanol

2-[1-(dodecoxymethyl)-3-methylbenzimidazol-3-ium-2-yl]-1-phenylethanol (PubChem CID 4317019) has the molecular formula C29H43N2O2+ and a molecular weight of 451.68 g/mol. Its IUPAC name is 2-[1-(dodecoxymethyl)-3-methylbenzimidazol-3-ium-2-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-[1-(dodecoxymethyl)-3-methylbenzimidazol-3-ium-2-yl]-1-phenylethanol
PubChem CID4317019
Molecular FormulaC29H43N2O2+
Molecular Weight451.68 g/mol
Exact Mass451.33
IUPAC Name2-[1-(dodecoxymethyl)-3-methylbenzimidazol-3-ium-2-yl]-1-phenylethanol
SMILESCCCCCCCCCCCCOCn1c(CC(O)c2ccccc2)[n+](C)c2ccccc21
InChIInChI=1S/C29H43N2O2/c1-3-4-5-6-7-8-9-10-11-17-22-33-24-31-27-21-16-15-20-26(27)30(2)29(31)23-28(32)25-18-13-12-14-19-25/h12-16,18-21,28,32H,3-11,17,22-24H2,1-2H3/q+1
InChIKeyNYDCQQKHOQYYTO-UHFFFAOYSA-N
XLogP6.64
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.68
LogP ≤ 56.64
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

[1-benzyl-3-(dodecoxymethyl)benzimidazol-1-ium-2-yl]-phenylmethanol
CID 3654215
octadecoxy(phenyl)methanol
CID 141167921
nonoxy(phenyl)methanol
CID 70405769
(1R)-1-phenyloctan-1-ol
CID 12794259
1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium
CID 5163464
2-iodo-1-methyl-3-octylbenzimidazol-1-ium
CID 135045436
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
didecoxymethylbenzene
CID 150039155
1-octoxypropan-2-ylbenzene
CID 77473849
1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 2885369
(2-methyl-1-pentadecoxyprop-2-enyl)benzene
CID 139672728
1-butyl-3-(dodecoxymethyl)benzimidazol-2-imine
CID 3794476

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dodecoxymethyl)-3-methylbenzimidazol-3-ium-2-yl]-1-phenylethanol?
The IUPAC name of 2-[1-(dodecoxymethyl)-3-methylbenzimidazol-3-ium-2-yl]-1-phenylethanol (CID 4317019) is 2-[1-(dodecoxymethyl)-3-methylbenzimidazol-3-ium-2-yl]-1-phenylethanol.
What is the SMILES notation for 2-[1-(dodecoxymethyl)-3-methylbenzimidazol-3-ium-2-yl]-1-phenylethanol?
The canonical SMILES for 2-[1-(dodecoxymethyl)-3-methylbenzimidazol-3-ium-2-yl]-1-phenylethanol is CCCCCCCCCCCCOCn1c(CC(O)c2ccccc2)[n+](C)c2ccccc21.
What is the InChIKey of 2-[1-(dodecoxymethyl)-3-methylbenzimidazol-3-ium-2-yl]-1-phenylethanol?
The InChIKey is NYDCQQKHOQYYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N2O2/c1-3-4-5-6-7-8-9-10-11-17-22-33-24-31-27-21-16-15-20-26(27)30(2)29(31)23-28(32)25-18-13-12-14-19-25/h12-16,18-21,28,32H,3-11,17,22-24H2,1-2H3/q+1.
What are the key properties of 2-[1-(dodecoxymethyl)-3-methylbenzimidazol-3-ium-2-yl]-1-phenylethanol?
2-[1-(dodecoxymethyl)-3-methylbenzimidazol-3-ium-2-yl]-1-phenylethanol has a molecular weight of 451.68 g/mol, XLogP of 6.64, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dodecoxymethyl)-3-methylbenzimidazol-3-ium-2-yl]-1-phenylethanol is sourced from PubChem (CID 4317019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).