1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine

C17H21N4+ — CID 11290070

IUPAC1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine
SMILESNCCCn1c(N)[n+](Cc2ccccc2)c2ccccc21
InChIInChI=1S/C17H20N4/c18-11-6-12-20-15-9-4-5-10-16(15)21(17(20)19)13-14-7-2-1-3-8-14/h1-5,7-10,19H,6,11-13,18H2/p+1
InChIKeyRPPFGRFLQSWSAI-UHFFFAOYSA-O
MW281.38 g/mol
LogP1.91
Rot. Bonds5

About 1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine

1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine (PubChem CID 11290070) has the molecular formula C17H21N4+ and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine
PubChem CID11290070
Molecular FormulaC17H21N4+
Molecular Weight281.38 g/mol
Exact Mass281.18
IUPAC Name1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine
SMILESNCCCn1c(N)[n+](Cc2ccccc2)c2ccccc21
InChIInChI=1S/C17H20N4/c18-11-6-12-20-15-9-4-5-10-16(15)21(17(20)19)13-14-7-2-1-3-8-14/h1-5,7-10,19H,6,11-13,18H2/p+1
InChIKeyRPPFGRFLQSWSAI-UHFFFAOYSA-O
XLogP1.91
TPSA60.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine?
The IUPAC name of 1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine (CID 11290070) is 1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine.
What is the SMILES notation for 1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine?
The canonical SMILES for 1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine is NCCCn1c(N)[n+](Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine?
The InChIKey is RPPFGRFLQSWSAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20N4/c18-11-6-12-20-15-9-4-5-10-16(15)21(17(20)19)13-14-7-2-1-3-8-14/h1-5,7-10,19H,6,11-13,18H2/p+1.
What are the key properties of 1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine?
1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine has a molecular weight of 281.38 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-benzylbenzimidazol-3-ium-2-amine is sourced from PubChem (CID 11290070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).