2-[1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine

C23H46N3+ — CID 68647339

IUPAC2-[1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine
SMILESCCCCCCCC/C=C\CCCCCCCC[N+]1(CCN)C=NCC1
InChIInChI=1S/C23H46N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26(21-18-24)22-19-25-23-26/h9-10,23H,2-8,11-22,24H2,1H3/q+1/b10-9-
InChIKeyVWERVOJKRMGUJW-KTKRTIGZSA-N
MW364.64 g/mol
LogP5.84
Rot. Bonds18

About 2-[1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine

2-[1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine (PubChem CID 68647339) has the molecular formula C23H46N3+ and a molecular weight of 364.64 g/mol. Its IUPAC name is 2-[1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine
PubChem CID68647339
Molecular FormulaC23H46N3+
Molecular Weight364.64 g/mol
Exact Mass364.37
IUPAC Name2-[1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine
SMILESCCCCCCCC/C=C\CCCCCCCC[N+]1(CCN)C=NCC1
InChIInChI=1S/C23H46N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26(21-18-24)22-19-25-23-26/h9-10,23H,2-8,11-22,24H2,1H3/q+1/b10-9-
InChIKeyVWERVOJKRMGUJW-KTKRTIGZSA-N
XLogP5.84
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.64
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine?
The IUPAC name of 2-[1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine (CID 68647339) is 2-[1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine.
What is the SMILES notation for 2-[1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine?
The canonical SMILES for 2-[1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine is CCCCCCCC/C=C\CCCCCCCC[N+]1(CCN)C=NCC1.
What is the InChIKey of 2-[1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine?
The InChIKey is VWERVOJKRMGUJW-KTKRTIGZSA-N. The full InChI is InChI=1S/C23H46N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26(21-18-24)22-19-25-23-26/h9-10,23H,2-8,11-22,24H2,1H3/q+1/b10-9-.
What are the key properties of 2-[1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine?
2-[1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine has a molecular weight of 364.64 g/mol, XLogP of 5.84, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine is sourced from PubChem (CID 68647339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).