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

C18H23N4O+ — CID 512230

IUPACN-(benzimidazol-1-ylmethyl)-1-(butoxymethyl)pyridin-1-ium-3-amine
SMILESCCCCOC[n+]1cccc(NCn2cnc3ccccc32)c1
InChIInChI=1S/C18H23N4O/c1-2-3-11-23-15-21-10-6-7-16(12-21)19-13-22-14-20-17-8-4-5-9-18(17)22/h4-10,12,14,19H,2-3,11,13,15H2,1H3/q+1
InChIKeySVJJAYKVIINNCU-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.17
Rot. Bonds8

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

N-(benzimidazol-1-ylmethyl)-1-(butoxymethyl)pyridin-1-ium-3-amine (PubChem CID 512230) has the molecular formula C18H23N4O+ and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(benzimidazol-1-ylmethyl)-1-(butoxymethyl)pyridin-1-ium-3-amine.

Molecular Properties

Compound NameN-(benzimidazol-1-ylmethyl)-1-(butoxymethyl)pyridin-1-ium-3-amine
PubChem CID512230
Molecular FormulaC18H23N4O+
Molecular Weight311.41 g/mol
Exact Mass311.19
IUPAC NameN-(benzimidazol-1-ylmethyl)-1-(butoxymethyl)pyridin-1-ium-3-amine
SMILESCCCCOC[n+]1cccc(NCn2cnc3ccccc32)c1
InChIInChI=1S/C18H23N4O/c1-2-3-11-23-15-21-10-6-7-16(12-21)19-13-22-14-20-17-8-4-5-9-18(17)22/h4-10,12,14,19H,2-3,11,13,15H2,1H3/q+1
InChIKeySVJJAYKVIINNCU-UHFFFAOYSA-N
XLogP3.17
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.17
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-(butoxymethyl)pyridin-1-ium-3-amine?
The IUPAC name of N-(benzimidazol-1-ylmethyl)-1-(butoxymethyl)pyridin-1-ium-3-amine (CID 512230) is N-(benzimidazol-1-ylmethyl)-1-(butoxymethyl)pyridin-1-ium-3-amine.
What is the SMILES notation for N-(benzimidazol-1-ylmethyl)-1-(butoxymethyl)pyridin-1-ium-3-amine?
The canonical SMILES for N-(benzimidazol-1-ylmethyl)-1-(butoxymethyl)pyridin-1-ium-3-amine is CCCCOC[n+]1cccc(NCn2cnc3ccccc32)c1.
What is the InChIKey of N-(benzimidazol-1-ylmethyl)-1-(butoxymethyl)pyridin-1-ium-3-amine?
The InChIKey is SVJJAYKVIINNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N4O/c1-2-3-11-23-15-21-10-6-7-16(12-21)19-13-22-14-20-17-8-4-5-9-18(17)22/h4-10,12,14,19H,2-3,11,13,15H2,1H3/q+1.
What are the key properties of N-(benzimidazol-1-ylmethyl)-1-(butoxymethyl)pyridin-1-ium-3-amine?
N-(benzimidazol-1-ylmethyl)-1-(butoxymethyl)pyridin-1-ium-3-amine has a molecular weight of 311.41 g/mol, XLogP of 3.17, 8 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-(butoxymethyl)pyridin-1-ium-3-amine is sourced from PubChem (CID 512230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).