N-(benzimidazol-1-ylmethyl)-1-(hexoxymethyl)pyridin-1-ium-3-amine

C20H27N4O+ — CID 512232

IUPACN-(benzimidazol-1-ylmethyl)-1-(hexoxymethyl)pyridin-1-ium-3-amine
SMILESCCCCCCOC[n+]1cccc(NCn2cnc3ccccc32)c1
InChIInChI=1S/C20H27N4O/c1-2-3-4-7-13-25-17-23-12-8-9-18(14-23)21-15-24-16-22-19-10-5-6-11-20(19)24/h5-6,8-12,14,16,21H,2-4,7,13,15,17H2,1H3/q+1
InChIKeyXRLCCTQRWZLHLD-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.95
Rot. Bonds10

About N-(benzimidazol-1-ylmethyl)-1-(hexoxymethyl)pyridin-1-ium-3-amine

N-(benzimidazol-1-ylmethyl)-1-(hexoxymethyl)pyridin-1-ium-3-amine (PubChem CID 512232) has the molecular formula C20H27N4O+ and a molecular weight of 339.46 g/mol. Its IUPAC name is N-(benzimidazol-1-ylmethyl)-1-(hexoxymethyl)pyridin-1-ium-3-amine.

Molecular Properties

Compound NameN-(benzimidazol-1-ylmethyl)-1-(hexoxymethyl)pyridin-1-ium-3-amine
PubChem CID512232
Molecular FormulaC20H27N4O+
Molecular Weight339.46 g/mol
Exact Mass339.22
IUPAC NameN-(benzimidazol-1-ylmethyl)-1-(hexoxymethyl)pyridin-1-ium-3-amine
SMILESCCCCCCOC[n+]1cccc(NCn2cnc3ccccc32)c1
InChIInChI=1S/C20H27N4O/c1-2-3-4-7-13-25-17-23-12-8-9-18(14-23)21-15-24-16-22-19-10-5-6-11-20(19)24/h5-6,8-12,14,16,21H,2-4,7,13,15,17H2,1H3/q+1
InChIKeyXRLCCTQRWZLHLD-UHFFFAOYSA-N
XLogP3.95
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-(benzimidazol-1-ylmethyl)-1-(hexoxymethyl)pyridin-1-ium-3-amine?
The IUPAC name of N-(benzimidazol-1-ylmethyl)-1-(hexoxymethyl)pyridin-1-ium-3-amine (CID 512232) is N-(benzimidazol-1-ylmethyl)-1-(hexoxymethyl)pyridin-1-ium-3-amine.
What is the SMILES notation for N-(benzimidazol-1-ylmethyl)-1-(hexoxymethyl)pyridin-1-ium-3-amine?
The canonical SMILES for N-(benzimidazol-1-ylmethyl)-1-(hexoxymethyl)pyridin-1-ium-3-amine is CCCCCCOC[n+]1cccc(NCn2cnc3ccccc32)c1.
What is the InChIKey of N-(benzimidazol-1-ylmethyl)-1-(hexoxymethyl)pyridin-1-ium-3-amine?
The InChIKey is XRLCCTQRWZLHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N4O/c1-2-3-4-7-13-25-17-23-12-8-9-18(14-23)21-15-24-16-22-19-10-5-6-11-20(19)24/h5-6,8-12,14,16,21H,2-4,7,13,15,17H2,1H3/q+1.
What are the key properties of N-(benzimidazol-1-ylmethyl)-1-(hexoxymethyl)pyridin-1-ium-3-amine?
N-(benzimidazol-1-ylmethyl)-1-(hexoxymethyl)pyridin-1-ium-3-amine has a molecular weight of 339.46 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzimidazol-1-ylmethyl)-1-(hexoxymethyl)pyridin-1-ium-3-amine is sourced from PubChem (CID 512232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).