3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium

C18H32N4+2 — CID 11454501

IUPAC3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium
SMILESc1c[n+](CCCCCCCCCCCC[n+]2cc[nH]c2)c[nH]1
InChIInChI=1S/C18H30N4/c1(3-5-7-9-13-21-15-11-19-17-21)2-4-6-8-10-14-22-16-12-20-18-22/h11-12,15-18H,1-10,13-14H2/p+2
InChIKeyNYNPLWKDXHFTDQ-UHFFFAOYSA-P
MW304.48 g/mol
LogP3.52
Rot. Bonds13

About 3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium

3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium (PubChem CID 11454501) has the molecular formula C18H32N4+2 and a molecular weight of 304.48 g/mol. Its IUPAC name is 3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium
PubChem CID11454501
Molecular FormulaC18H32N4+2
Molecular Weight304.48 g/mol
Exact Mass304.26
IUPAC Name3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium
SMILESc1c[n+](CCCCCCCCCCCC[n+]2cc[nH]c2)c[nH]1
InChIInChI=1S/C18H30N4/c1(3-5-7-9-13-21-15-11-19-17-21)2-4-6-8-10-14-22-16-12-20-18-22/h11-12,15-18H,1-10,13-14H2/p+2
InChIKeyNYNPLWKDXHFTDQ-UHFFFAOYSA-P
XLogP3.52
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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

5-(1H-imidazol-3-ium-3-yl)pentan-1-ol
CID 138683192
3-undecyl-1H-imidazol-3-ium
CID 69396571
3-hexadecyl-1H-imidazol-3-ium bromide
CID 66717877
3-(4-bromobutyl)-1H-imidazol-3-ium
CID 19909459
3-decyl-1H-imidazol-3-ium tetrafluoroborate
CID 154630009
3-(1H-imidazol-3-ium-3-yl)propan-1-amine triiodide
CID 175672770
4-(1H-imidazol-3-ium-3-yl)butanoic acid bromide
CID 139198091
hydrogen sulfate;3-(1H-imidazol-3-ium-3-yl)propan-1-ol
CID 176903750
3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate
CID 134716361
3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 154703522
3-(4-methylpentyl)-1H-imidazol-3-ium hexafluorophosphate
CID 174873390
1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium
CID 161139240

Frequently Asked Questions

What is the IUPAC name of 3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium?
The IUPAC name of 3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium (CID 11454501) is 3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium.
What is the SMILES notation for 3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium?
The canonical SMILES for 3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium is c1c[n+](CCCCCCCCCCCC[n+]2cc[nH]c2)c[nH]1.
What is the InChIKey of 3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium?
The InChIKey is NYNPLWKDXHFTDQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H30N4/c1(3-5-7-9-13-21-15-11-19-17-21)2-4-6-8-10-14-22-16-12-20-18-22/h11-12,15-18H,1-10,13-14H2/p+2.
What are the key properties of 3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium?
3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium has a molecular weight of 304.48 g/mol, XLogP of 3.52, 13 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium is sourced from PubChem (CID 11454501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).