3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium

C32H44N4+2 — CID 90889143

IUPAC3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium
SMILESc1ccc(C[n+]2cc[nH]c2CCCCCCCCCCCCc2[nH]cc[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C32H42N4/c1(3-5-7-15-21-31-33-23-25-35(31)27-29-17-11-9-12-18-29)2-4-6-8-16-22-32-34-24-26-36(32)28-30-19-13-10-14-20-30/h9-14,17-20,23-26H,1-8,15-16,21-22,27-28H2/p+2
InChIKeyKXBGPFARXHTQLH-UHFFFAOYSA-P
MW484.73 g/mol
LogP6.70
Rot. Bonds17

About 3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium

3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium (PubChem CID 90889143) has the molecular formula C32H44N4+2 and a molecular weight of 484.73 g/mol. Its IUPAC name is 3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium
PubChem CID90889143
Molecular FormulaC32H44N4+2
Molecular Weight484.73 g/mol
Exact Mass484.36
IUPAC Name3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium
SMILESc1ccc(C[n+]2cc[nH]c2CCCCCCCCCCCCc2[nH]cc[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C32H42N4/c1(3-5-7-15-21-31-33-23-25-35(31)27-29-17-11-9-12-18-29)2-4-6-8-16-22-32-34-24-26-36(32)28-30-19-13-10-14-20-30/h9-14,17-20,23-26H,1-8,15-16,21-22,27-28H2/p+2
InChIKeyKXBGPFARXHTQLH-UHFFFAOYSA-P
XLogP6.70
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium with MolForge

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Related Compounds

3-benzyl-2-tridecyl-1H-imidazol-3-ium
CID 69390813
3-benzyl-2-phenyl-1H-imidazol-3-ium
CID 139534668
iodanium 3-benzyl-2-methyl-1H-imidazol-3-ium
CID 172721965
3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride
CID 172758395
3-benzyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium
CID 91512997
3-benzyl-2-[(14S)-octacosan-14-yl]-1H-imidazol-3-ium
CID 91489441
3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium
CID 69405007
3-benzyl-2-[(10S)-docosan-10-yl]-1H-imidazol-3-ium
CID 91029121
3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium
CID 91125557
2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
CID 137364034
4-phenylbutylbenzene
CID 141301927
2-benzyl-3-prop-2-enyl-1H-imidazol-3-ium
CID 67517895

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium?
The IUPAC name of 3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium (CID 90889143) is 3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium.
What is the SMILES notation for 3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium?
The canonical SMILES for 3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium is c1ccc(C[n+]2cc[nH]c2CCCCCCCCCCCCc2[nH]cc[n+]2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium?
The InChIKey is KXBGPFARXHTQLH-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H42N4/c1(3-5-7-15-21-31-33-23-25-35(31)27-29-17-11-9-12-18-29)2-4-6-8-16-22-32-34-24-26-36(32)28-30-19-13-10-14-20-30/h9-14,17-20,23-26H,1-8,15-16,21-22,27-28H2/p+2.
What are the key properties of 3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium?
3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium has a molecular weight of 484.73 g/mol, XLogP of 6.70, 17 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[12-(3-benzyl-1H-imidazol-3-ium-2-yl)dodecyl]-1H-imidazol-3-ium is sourced from PubChem (CID 90889143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).