2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium

C36H37N2+ — CID 132547215

IUPAC2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium
SMILESCCCCCCCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1
InChIInChI=1S/C36H37N2/c1-2-3-4-5-6-19-36-37(26-28-20-22-30-13-7-9-15-32(30)24-28)34-17-11-12-18-35(34)38(36)27-29-21-23-31-14-8-10-16-33(31)25-29/h7-18,20-25H,2-6,19,26-27H2,1H3/q+1
InChIKeyAWOCFPAYOOPFCU-UHFFFAOYSA-N
MW497.71 g/mol
LogP8.84
Rot. Bonds10

About 2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium

2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium (PubChem CID 132547215) has the molecular formula C36H37N2+ and a molecular weight of 497.71 g/mol. Its IUPAC name is 2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium.

Molecular Properties

Compound Name2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium
PubChem CID132547215
Molecular FormulaC36H37N2+
Molecular Weight497.71 g/mol
Exact Mass497.30
IUPAC Name2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium
SMILESCCCCCCCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1
InChIInChI=1S/C36H37N2/c1-2-3-4-5-6-19-36-37(26-28-20-22-30-13-7-9-15-32(30)24-28)34-17-11-12-18-35(34)38(36)27-29-21-23-31-14-8-10-16-33(31)25-29/h7-18,20-25H,2-6,19,26-27H2,1H3/q+1
InChIKeyAWOCFPAYOOPFCU-UHFFFAOYSA-N
XLogP8.84
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.71
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium?
The IUPAC name of 2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium (CID 132547215) is 2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium.
What is the SMILES notation for 2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium?
The canonical SMILES for 2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium is CCCCCCCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.
What is the InChIKey of 2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium?
The InChIKey is AWOCFPAYOOPFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N2/c1-2-3-4-5-6-19-36-37(26-28-20-22-30-13-7-9-15-32(30)24-28)34-17-11-12-18-35(34)38(36)27-29-21-23-31-14-8-10-16-33(31)25-29/h7-18,20-25H,2-6,19,26-27H2,1H3/q+1.
What are the key properties of 2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium?
2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium has a molecular weight of 497.71 g/mol, XLogP of 8.84, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium is sourced from PubChem (CID 132547215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).