3-[(Z)-3-methylnonadec-10-en-4-yl]-4,5-dihydro-1H-imidazol-3-ium

C23H45N2+ — CID 87786081

IUPAC3-[(Z)-3-methylnonadec-10-en-4-yl]-4,5-dihydro-1H-imidazol-3-ium
SMILESCCCCCCCC/C=C\CCCCCC(C(C)CC)[N+]1=CNCC1
InChIInChI=1S/C23H44N2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(22(3)5-2)25-20-19-24-21-25/h12-13,21-23H,4-11,14-20H2,1-3H3/p+1/b13-12-
InChIKeyDFVCTPDXXJNTAB-SEYXRHQNSA-O
MW349.63 g/mol
LogP6.30
Rot. Bonds16

About 3-[(Z)-3-methylnonadec-10-en-4-yl]-4,5-dihydro-1H-imidazol-3-ium

3-[(Z)-3-methylnonadec-10-en-4-yl]-4,5-dihydro-1H-imidazol-3-ium (PubChem CID 87786081) has the molecular formula C23H45N2+ and a molecular weight of 349.63 g/mol. Its IUPAC name is 3-[(Z)-3-methylnonadec-10-en-4-yl]-4,5-dihydro-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-[(Z)-3-methylnonadec-10-en-4-yl]-4,5-dihydro-1H-imidazol-3-ium
PubChem CID87786081
Molecular FormulaC23H45N2+
Molecular Weight349.63 g/mol
Exact Mass349.36
IUPAC Name3-[(Z)-3-methylnonadec-10-en-4-yl]-4,5-dihydro-1H-imidazol-3-ium
SMILESCCCCCCCC/C=C\CCCCCC(C(C)CC)[N+]1=CNCC1
InChIInChI=1S/C23H44N2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(22(3)5-2)25-20-19-24-21-25/h12-13,21-23H,4-11,14-20H2,1-3H3/p+1/b13-12-
InChIKeyDFVCTPDXXJNTAB-SEYXRHQNSA-O
XLogP6.30
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.63
LogP ≤ 56.30
H-Bond Donors ≤ 51
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_1', 'substructure': 'N/A'}

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Related Compounds

Di-oleyl imidazoline
CID 129701665
(E)-3-(4,5-dihydroimidazol-1-yl)nonadec-4-en-2-amine
CID 21545185
3-icos-11-en-4-yl-4,5-dihydro-1H-imidazol-3-ium
CID 53729271
3-(4-propyldodec-5-en-4-yl)-4,5-dihydro-1H-imidazol-3-ium
CID 53791198
3-octadec-9-enyl-4,5-dihydro-1H-imidazol-3-ium
CID 53858374
3-octadec-9-en-2-yl-4,5-dihydro-1H-imidazol-3-ium
CID 54143369
2-octadec-9-en-2-yl-4,5-dihydro-1H-imidazole
CID 54308206
4-(4,5-dihydro-1H-imidazol-2-yl)icos-11-en-1-amine
CID 54478037
2-(2-Octadec-9-en-2-yl-4,5-dihydroimidazol-1-yl)ethanamine
CID 54547397
2-octadec-9-en-5-yl-4,5-dihydro-1H-imidazole
CID 56999189
5-[(4-methylcyclohex-2-en-1-yl)methyl]-4,5-dihydro-1H-imidazole
CID 66658868
5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-4,5-dihydro-1H-imidazole
CID 66659577

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-methylnonadec-10-en-4-yl]-4,5-dihydro-1H-imidazol-3-ium?
The IUPAC name of 3-[(Z)-3-methylnonadec-10-en-4-yl]-4,5-dihydro-1H-imidazol-3-ium (CID 87786081) is 3-[(Z)-3-methylnonadec-10-en-4-yl]-4,5-dihydro-1H-imidazol-3-ium.
What is the SMILES notation for 3-[(Z)-3-methylnonadec-10-en-4-yl]-4,5-dihydro-1H-imidazol-3-ium?
The canonical SMILES for 3-[(Z)-3-methylnonadec-10-en-4-yl]-4,5-dihydro-1H-imidazol-3-ium is CCCCCCCC/C=C\CCCCCC(C(C)CC)[N+]1=CNCC1.
What is the InChIKey of 3-[(Z)-3-methylnonadec-10-en-4-yl]-4,5-dihydro-1H-imidazol-3-ium?
The InChIKey is DFVCTPDXXJNTAB-SEYXRHQNSA-O. The full InChI is InChI=1S/C23H44N2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-23(22(3)5-2)25-20-19-24-21-25/h12-13,21-23H,4-11,14-20H2,1-3H3/p+1/b13-12-.
What are the key properties of 3-[(Z)-3-methylnonadec-10-en-4-yl]-4,5-dihydro-1H-imidazol-3-ium?
3-[(Z)-3-methylnonadec-10-en-4-yl]-4,5-dihydro-1H-imidazol-3-ium has a molecular weight of 349.63 g/mol, XLogP of 6.30, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-methylnonadec-10-en-4-yl]-4,5-dihydro-1H-imidazol-3-ium is sourced from PubChem (CID 87786081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).