methyl-[[2-[(E)-octadec-7-enyl]imidazol-1-yl]methyl]azanium

C23H44N3+ — CID 102430025

IUPACmethyl-[[2-[(E)-octadec-7-enyl]imidazol-1-yl]methyl]azanium
SMILESCCCCCCCCCC/C=C/CCCCCCc1nccn1C[NH2+]C
InChIInChI=1S/C23H43N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-25-20-21-26(23)22-24-2/h12-13,20-21,24H,3-11,14-19,22H2,1-2H3/p+1/b13-12+
InChIKeyDZALWXUBSCWFAQ-OUKQBFOZSA-O
MW362.63 g/mol
LogP5.61
Rot. Bonds18

About methyl-[[2-[(E)-octadec-7-enyl]imidazol-1-yl]methyl]azanium

methyl-[[2-[(E)-octadec-7-enyl]imidazol-1-yl]methyl]azanium (PubChem CID 102430025) has the molecular formula C23H44N3+ and a molecular weight of 362.63 g/mol. Its IUPAC name is methyl-[[2-[(E)-octadec-7-enyl]imidazol-1-yl]methyl]azanium.

Molecular Properties

Compound Namemethyl-[[2-[(E)-octadec-7-enyl]imidazol-1-yl]methyl]azanium
PubChem CID102430025
Molecular FormulaC23H44N3+
Molecular Weight362.63 g/mol
Exact Mass362.35
IUPAC Namemethyl-[[2-[(E)-octadec-7-enyl]imidazol-1-yl]methyl]azanium
SMILESCCCCCCCCCC/C=C/CCCCCCc1nccn1C[NH2+]C
InChIInChI=1S/C23H43N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-25-20-21-26(23)22-24-2/h12-13,20-21,24H,3-11,14-19,22H2,1-2H3/p+1/b13-12+
InChIKeyDZALWXUBSCWFAQ-OUKQBFOZSA-O
XLogP5.61
TPSA34.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.63
LogP ≤ 55.61
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'}

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Related Compounds

(2-hexylimidazol-1-yl)methanamine
CID 141279127
2-methyl-1-octadec-9-enylimidazole
CID 54514402
alumane;2-hexyl-1-methylimidazole;tetrahydrochloride
CID 174887731
1-methyl-2-nonylimidazole
CID 67393993
2-butyl-1-ethylimidazole;hydrochloride
CID 173083631
1-bromo-2-heptylimidazole
CID 141436995
1-methyl-2-pentadecylimidazole
CID 68899434
1-benzyl-2-octylimidazole
CID 70491727
(2-butylimidazol-1-yl)methanol
CID 22012500
2-undecylimidazol-1-amine
CID 19980062
2-dodecyl-1-ethylimidazole;trifluoromethanesulfonic acid
CID 173328420
1-dodecyl-2-ethylimidazole;hydrobromide
CID 175123705

Frequently Asked Questions

What is the IUPAC name of methyl-[[2-[(E)-octadec-7-enyl]imidazol-1-yl]methyl]azanium?
The IUPAC name of methyl-[[2-[(E)-octadec-7-enyl]imidazol-1-yl]methyl]azanium (CID 102430025) is methyl-[[2-[(E)-octadec-7-enyl]imidazol-1-yl]methyl]azanium.
What is the SMILES notation for methyl-[[2-[(E)-octadec-7-enyl]imidazol-1-yl]methyl]azanium?
The canonical SMILES for methyl-[[2-[(E)-octadec-7-enyl]imidazol-1-yl]methyl]azanium is CCCCCCCCCC/C=C/CCCCCCc1nccn1C[NH2+]C.
What is the InChIKey of methyl-[[2-[(E)-octadec-7-enyl]imidazol-1-yl]methyl]azanium?
The InChIKey is DZALWXUBSCWFAQ-OUKQBFOZSA-O. The full InChI is InChI=1S/C23H43N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-25-20-21-26(23)22-24-2/h12-13,20-21,24H,3-11,14-19,22H2,1-2H3/p+1/b13-12+.
What are the key properties of methyl-[[2-[(E)-octadec-7-enyl]imidazol-1-yl]methyl]azanium?
methyl-[[2-[(E)-octadec-7-enyl]imidazol-1-yl]methyl]azanium has a molecular weight of 362.63 g/mol, XLogP of 5.61, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[2-[(E)-octadec-7-enyl]imidazol-1-yl]methyl]azanium is sourced from PubChem (CID 102430025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).