1-(3-ethenyl-1H-imidazol-3-ium-2-yl)octan-3-amine chloride

C13H24ClN3 — CID 172553670

IUPAC1-(3-ethenyl-1H-imidazol-3-ium-2-yl)octan-3-amine chloride
SMILESC=C[n+]1cc[nH]c1CCC(N)CCCCC.[Cl-]
InChIInChI=1S/C13H23N3.ClH/c1-3-5-6-7-12(14)8-9-13-15-10-11-16(13)4-2;/h4,10-12H,2-3,5-9,14H2,1H3;1H
InChIKeyVRJLDYJHCODNOW-UHFFFAOYSA-N
MW257.81 g/mol
LogP-0.75
Rot. Bonds8

About 1-(3-ethenyl-1H-imidazol-3-ium-2-yl)octan-3-amine chloride

1-(3-ethenyl-1H-imidazol-3-ium-2-yl)octan-3-amine chloride (PubChem CID 172553670) has the molecular formula C13H24ClN3 and a molecular weight of 257.81 g/mol. Its IUPAC name is 1-(3-ethenyl-1H-imidazol-3-ium-2-yl)octan-3-amine chloride.

Molecular Properties

Compound Name1-(3-ethenyl-1H-imidazol-3-ium-2-yl)octan-3-amine chloride
PubChem CID172553670
Molecular FormulaC13H24ClN3
Molecular Weight257.81 g/mol
Exact Mass257.17
IUPAC Name1-(3-ethenyl-1H-imidazol-3-ium-2-yl)octan-3-amine chloride
SMILESC=C[n+]1cc[nH]c1CCC(N)CCCCC.[Cl-]
InChIInChI=1S/C13H23N3.ClH/c1-3-5-6-7-12(14)8-9-13-15-10-11-16(13)4-2;/h4,10-12H,2-3,5-9,14H2,1H3;1H
InChIKeyVRJLDYJHCODNOW-UHFFFAOYSA-N
XLogP-0.75
TPSA45.69 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.81
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-butyl-3-ethenyl-1H-imidazol-3-ium chloride
CID 141499628
2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium
CID 69388464
2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium
CID 69390559
pentacosan-7-amine
CID 88938409
nonapentacontan-30-amine
CID 118952570
2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
CID 137364034
2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium
CID 68898976
2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium
CID 69386786
octadecan-9-amine;hydrochloride
CID 19002510
henicosane-8,14-diamine;dihydrochloride
CID 170909168
3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149
3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine
CID 165177868

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethenyl-1H-imidazol-3-ium-2-yl)octan-3-amine chloride?
The IUPAC name of 1-(3-ethenyl-1H-imidazol-3-ium-2-yl)octan-3-amine chloride (CID 172553670) is 1-(3-ethenyl-1H-imidazol-3-ium-2-yl)octan-3-amine chloride.
What is the SMILES notation for 1-(3-ethenyl-1H-imidazol-3-ium-2-yl)octan-3-amine chloride?
The canonical SMILES for 1-(3-ethenyl-1H-imidazol-3-ium-2-yl)octan-3-amine chloride is C=C[n+]1cc[nH]c1CCC(N)CCCCC.[Cl-].
What is the InChIKey of 1-(3-ethenyl-1H-imidazol-3-ium-2-yl)octan-3-amine chloride?
The InChIKey is VRJLDYJHCODNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3.ClH/c1-3-5-6-7-12(14)8-9-13-15-10-11-16(13)4-2;/h4,10-12H,2-3,5-9,14H2,1H3;1H.
What are the key properties of 1-(3-ethenyl-1H-imidazol-3-ium-2-yl)octan-3-amine chloride?
1-(3-ethenyl-1H-imidazol-3-ium-2-yl)octan-3-amine chloride has a molecular weight of 257.81 g/mol, XLogP of -0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethenyl-1H-imidazol-3-ium-2-yl)octan-3-amine chloride is sourced from PubChem (CID 172553670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).