1-methyl-1,2-bis[(E)-octadec-9-enyl]imidazol-1-ium

C40H75N2+ — CID 10281828

IUPAC1-methyl-1,2-bis[(E)-octadec-9-enyl]imidazol-1-ium
SMILESCCCCCCCC/C=C/CCCCCCCCC1=NC=C[N+]1(C)CCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C40H75N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-41-37-39-42(40,3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37,39H,4-17,22-36,38H2,1-3H3/q+1/b20-18+,21-19+
InChIKeyPTDZPNWBSQWZGB-FRCMOREXSA-N
MW584.05 g/mol
LogP13.78
Rot. Bonds32

About 1-methyl-1,2-bis[(E)-octadec-9-enyl]imidazol-1-ium

1-methyl-1,2-bis[(E)-octadec-9-enyl]imidazol-1-ium (PubChem CID 10281828) has the molecular formula C40H75N2+ and a molecular weight of 584.05 g/mol. Its IUPAC name is 1-methyl-1,2-bis[(E)-octadec-9-enyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-1,2-bis[(E)-octadec-9-enyl]imidazol-1-ium
PubChem CID10281828
Molecular FormulaC40H75N2+
Molecular Weight584.05 g/mol
Exact Mass583.59
IUPAC Name1-methyl-1,2-bis[(E)-octadec-9-enyl]imidazol-1-ium
SMILESCCCCCCCC/C=C/CCCCCCCCC1=NC=C[N+]1(C)CCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C40H75N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-41-37-39-42(40,3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37,39H,4-17,22-36,38H2,1-3H3/q+1/b20-18+,21-19+
InChIKeyPTDZPNWBSQWZGB-FRCMOREXSA-N
XLogP13.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.05
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,1'-(1,2-Ethanediyl)bis[2-(8-heptadecen-1-yl)-4,5-dihydro-1H-imidazole]
CID 107406
1H-Imidazole, 1,1'-(1,2-ethanediyl)bis(2-(8-heptadecen-1-yl)-4,5-dihydro-
CID 6437302
2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium
CID 91668092
2-(Heptadeca-8,11,14-trienyl)-N-methylimidazoline
CID 5369148
2-(Heptadec-10-enyl)-N-methylimidazoline(Z)
CID 5369149
2-(Heptadec-8-enyl)-N-methylimidazoline(Z)
CID 5369150
2-(Heptadec-5-enyl)-N-methylimidazoline(Z)
CID 5369151
2-(Nonadeca-4,7,10,13-tetraenyl)-N-methylimidazoline
CID 5369160
1,2-bis[(E)-heptadec-1-enyl]-4,5-dihydroimidazole
CID 21708756
1-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazole
CID 22112616
1-Ethyl-2-heptadec-8-enyl-4,5-dihydroimidazole
CID 54191465
2-[(Z)-octadec-9-enyl]-1-propyl-4,5-dihydroimidazole
CID 67797818

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,2-bis[(E)-octadec-9-enyl]imidazol-1-ium?
The IUPAC name of 1-methyl-1,2-bis[(E)-octadec-9-enyl]imidazol-1-ium (CID 10281828) is 1-methyl-1,2-bis[(E)-octadec-9-enyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-1,2-bis[(E)-octadec-9-enyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-1,2-bis[(E)-octadec-9-enyl]imidazol-1-ium is CCCCCCCC/C=C/CCCCCCCCC1=NC=C[N+]1(C)CCCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of 1-methyl-1,2-bis[(E)-octadec-9-enyl]imidazol-1-ium?
The InChIKey is PTDZPNWBSQWZGB-FRCMOREXSA-N. The full InChI is InChI=1S/C40H75N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-41-37-39-42(40,3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,37,39H,4-17,22-36,38H2,1-3H3/q+1/b20-18+,21-19+.
What are the key properties of 1-methyl-1,2-bis[(E)-octadec-9-enyl]imidazol-1-ium?
1-methyl-1,2-bis[(E)-octadec-9-enyl]imidazol-1-ium has a molecular weight of 584.05 g/mol, XLogP of 13.78, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,2-bis[(E)-octadec-9-enyl]imidazol-1-ium is sourced from PubChem (CID 10281828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).