1,2-bis(octadec-9-enyl)-4,5-dihydroimidazole;sulfuric acid

C39H76N2O4S — CID 70390073

IUPAC1,2-bis(octadec-9-enyl)-4,5-dihydroimidazole;sulfuric acid
SMILESCCCCCCCCC=CCCCCCCCCC1=NCCN1CCCCCCCCC=CCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C39H74N2.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-40-36-38-41(39)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h17-20H,3-16,21-38H2,1-2H3;(H2,1,2,3,4)
InChIKeyJXEUBRZYOQGVNA-UHFFFAOYSA-N
MW669.11 g/mol
LogP12.51
Rot. Bonds32

About 1,2-bis(octadec-9-enyl)-4,5-dihydroimidazole;sulfuric acid

1,2-bis(octadec-9-enyl)-4,5-dihydroimidazole;sulfuric acid (PubChem CID 70390073) has the molecular formula C39H76N2O4S and a molecular weight of 669.11 g/mol. Its IUPAC name is 1,2-bis(octadec-9-enyl)-4,5-dihydroimidazole;sulfuric acid.

Molecular Properties

Compound Name1,2-bis(octadec-9-enyl)-4,5-dihydroimidazole;sulfuric acid
PubChem CID70390073
Molecular FormulaC39H76N2O4S
Molecular Weight669.11 g/mol
Exact Mass668.55
IUPAC Name1,2-bis(octadec-9-enyl)-4,5-dihydroimidazole;sulfuric acid
SMILESCCCCCCCCC=CCCCCCCCCC1=NCCN1CCCCCCCCC=CCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C39H74N2.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-40-36-38-41(39)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h17-20H,3-16,21-38H2,1-2H3;(H2,1,2,3,4)
InChIKeyJXEUBRZYOQGVNA-UHFFFAOYSA-N
XLogP12.51
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.11
LogP ≤ 512.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(octadec-9-enyl)-4,5-dihydroimidazole;sulfuric acid?
The IUPAC name of 1,2-bis(octadec-9-enyl)-4,5-dihydroimidazole;sulfuric acid (CID 70390073) is 1,2-bis(octadec-9-enyl)-4,5-dihydroimidazole;sulfuric acid.
What is the SMILES notation for 1,2-bis(octadec-9-enyl)-4,5-dihydroimidazole;sulfuric acid?
The canonical SMILES for 1,2-bis(octadec-9-enyl)-4,5-dihydroimidazole;sulfuric acid is CCCCCCCCC=CCCCCCCCCC1=NCCN1CCCCCCCCC=CCCCCCCCC.O=S(=O)(O)O.
What is the InChIKey of 1,2-bis(octadec-9-enyl)-4,5-dihydroimidazole;sulfuric acid?
The InChIKey is JXEUBRZYOQGVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74N2.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-40-36-38-41(39)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h17-20H,3-16,21-38H2,1-2H3;(H2,1,2,3,4).
What are the key properties of 1,2-bis(octadec-9-enyl)-4,5-dihydroimidazole;sulfuric acid?
1,2-bis(octadec-9-enyl)-4,5-dihydroimidazole;sulfuric acid has a molecular weight of 669.11 g/mol, XLogP of 12.51, 32 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(octadec-9-enyl)-4,5-dihydroimidazole;sulfuric acid is sourced from PubChem (CID 70390073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).