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

C19H25N4O+ — CID 512231

IUPACN-(benzimidazol-1-ylmethyl)-1-(pentoxymethyl)pyridin-1-ium-3-amine
SMILESCCCCCOC[n+]1cccc(NCn2cnc3ccccc32)c1
InChIInChI=1S/C19H25N4O/c1-2-3-6-12-24-16-22-11-7-8-17(13-22)20-14-23-15-21-18-9-4-5-10-19(18)23/h4-5,7-11,13,15,20H,2-3,6,12,14,16H2,1H3/q+1
InChIKeyJGKSXSSHVAHIIV-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.56
Rot. Bonds9

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

N-(benzimidazol-1-ylmethyl)-1-(pentoxymethyl)pyridin-1-ium-3-amine (PubChem CID 512231) has the molecular formula C19H25N4O+ and a molecular weight of 325.44 g/mol. Its IUPAC name is N-(benzimidazol-1-ylmethyl)-1-(pentoxymethyl)pyridin-1-ium-3-amine.

Molecular Properties

Compound NameN-(benzimidazol-1-ylmethyl)-1-(pentoxymethyl)pyridin-1-ium-3-amine
PubChem CID512231
Molecular FormulaC19H25N4O+
Molecular Weight325.44 g/mol
Exact Mass325.20
IUPAC NameN-(benzimidazol-1-ylmethyl)-1-(pentoxymethyl)pyridin-1-ium-3-amine
SMILESCCCCCOC[n+]1cccc(NCn2cnc3ccccc32)c1
InChIInChI=1S/C19H25N4O/c1-2-3-6-12-24-16-22-11-7-8-17(13-22)20-14-23-15-21-18-9-4-5-10-19(18)23/h4-5,7-11,13,15,20H,2-3,6,12,14,16H2,1H3/q+1
InChIKeyJGKSXSSHVAHIIV-UHFFFAOYSA-N
XLogP3.56
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.56
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-(pentoxymethyl)pyridin-1-ium-3-amine?
The IUPAC name of N-(benzimidazol-1-ylmethyl)-1-(pentoxymethyl)pyridin-1-ium-3-amine (CID 512231) is N-(benzimidazol-1-ylmethyl)-1-(pentoxymethyl)pyridin-1-ium-3-amine.
What is the SMILES notation for N-(benzimidazol-1-ylmethyl)-1-(pentoxymethyl)pyridin-1-ium-3-amine?
The canonical SMILES for N-(benzimidazol-1-ylmethyl)-1-(pentoxymethyl)pyridin-1-ium-3-amine is CCCCCOC[n+]1cccc(NCn2cnc3ccccc32)c1.
What is the InChIKey of N-(benzimidazol-1-ylmethyl)-1-(pentoxymethyl)pyridin-1-ium-3-amine?
The InChIKey is JGKSXSSHVAHIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N4O/c1-2-3-6-12-24-16-22-11-7-8-17(13-22)20-14-23-15-21-18-9-4-5-10-19(18)23/h4-5,7-11,13,15,20H,2-3,6,12,14,16H2,1H3/q+1.
What are the key properties of N-(benzimidazol-1-ylmethyl)-1-(pentoxymethyl)pyridin-1-ium-3-amine?
N-(benzimidazol-1-ylmethyl)-1-(pentoxymethyl)pyridin-1-ium-3-amine has a molecular weight of 325.44 g/mol, XLogP of 3.56, 9 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-(pentoxymethyl)pyridin-1-ium-3-amine is sourced from PubChem (CID 512231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).