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

C36H37BrN2 — CID 134153279

IUPAC2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESCCCCCCCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C36H37N2.BrH/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;1H/q+1;/p-1
InChIKeyPLXUJOXLZWBUQP-UHFFFAOYSA-M
MW577.61 g/mol
LogP5.85
Rot. Bonds10

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

2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (PubChem CID 134153279) has the molecular formula C36H37BrN2 and a molecular weight of 577.61 g/mol. Its IUPAC name is 2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.

Molecular Properties

Compound Name2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
PubChem CID134153279
Molecular FormulaC36H37BrN2
Molecular Weight577.61 g/mol
Exact Mass576.21
IUPAC Name2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESCCCCCCCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C36H37N2.BrH/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;1H/q+1;/p-1
InChIKeyPLXUJOXLZWBUQP-UHFFFAOYSA-M
XLogP5.85
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 55.85
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 bromide?
The IUPAC name of 2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (CID 134153279) is 2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.
What is the SMILES notation for 2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The canonical SMILES for 2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is CCCCCCCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The InChIKey is PLXUJOXLZWBUQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H37N2.BrH/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;1H/q+1;/p-1.
What are the key properties of 2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
2-heptyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide has a molecular weight of 577.61 g/mol, XLogP of 5.85, 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 bromide is sourced from PubChem (CID 134153279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).