1,1-bis(heptadec-1-enyl)-4,5-dihydroimidazol-1-ium

C37H71N2+ — CID 57213921

IUPAC1,1-bis(heptadec-1-enyl)-4,5-dihydroimidazol-1-ium
SMILESCCCCCCCCCCCCCCCC=C[N+]1(C=CCCCCCCCCCCCCCCC)C=NCC1
InChIInChI=1S/C37H71N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-39(36-33-38-37-39)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34-35,37H,3-30,33,36H2,1-2H3/q+1
InChIKeyYPSHCJFORNFRNJ-UHFFFAOYSA-N
MW543.99 g/mol
LogP12.84
Rot. Bonds30

About 1,1-bis(heptadec-1-enyl)-4,5-dihydroimidazol-1-ium

1,1-bis(heptadec-1-enyl)-4,5-dihydroimidazol-1-ium (PubChem CID 57213921) has the molecular formula C37H71N2+ and a molecular weight of 543.99 g/mol. Its IUPAC name is 1,1-bis(heptadec-1-enyl)-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1,1-bis(heptadec-1-enyl)-4,5-dihydroimidazol-1-ium
PubChem CID57213921
Molecular FormulaC37H71N2+
Molecular Weight543.99 g/mol
Exact Mass543.56
IUPAC Name1,1-bis(heptadec-1-enyl)-4,5-dihydroimidazol-1-ium
SMILESCCCCCCCCCCCCCCCC=C[N+]1(C=CCCCCCCCCCCCCCCC)C=NCC1
InChIInChI=1S/C37H71N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-39(36-33-38-37-39)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34-35,37H,3-30,33,36H2,1-2H3/q+1
InChIKeyYPSHCJFORNFRNJ-UHFFFAOYSA-N
XLogP12.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.99
LogP ≤ 512.84
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_2', 'substructure': 'N/A'}

Analyze 1,1-bis(heptadec-1-enyl)-4,5-dihydroimidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(heptadec-1-enyl)-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1,1-bis(heptadec-1-enyl)-4,5-dihydroimidazol-1-ium (CID 57213921) is 1,1-bis(heptadec-1-enyl)-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1,1-bis(heptadec-1-enyl)-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1,1-bis(heptadec-1-enyl)-4,5-dihydroimidazol-1-ium is CCCCCCCCCCCCCCCC=C[N+]1(C=CCCCCCCCCCCCCCCC)C=NCC1.
What is the InChIKey of 1,1-bis(heptadec-1-enyl)-4,5-dihydroimidazol-1-ium?
The InChIKey is YPSHCJFORNFRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H71N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-39(36-33-38-37-39)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34-35,37H,3-30,33,36H2,1-2H3/q+1.
What are the key properties of 1,1-bis(heptadec-1-enyl)-4,5-dihydroimidazol-1-ium?
1,1-bis(heptadec-1-enyl)-4,5-dihydroimidazol-1-ium has a molecular weight of 543.99 g/mol, XLogP of 12.84, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(heptadec-1-enyl)-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 57213921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).