3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium

C17H30N4+2 — CID 90931581

IUPAC3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium
SMILESC[n+]1cc[nH]c1CCCCCCCCCc1[nH]cc[n+]1C
InChIInChI=1S/C17H28N4/c1-20-14-12-18-16(20)10-8-6-4-3-5-7-9-11-17-19-13-15-21(17)2/h12-15H,3-11H2,1-2H3/p+2
InChIKeyKPJRSUXWJZRROO-UHFFFAOYSA-P
MW290.45 g/mol
LogP2.51
Rot. Bonds10

About 3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium

3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium (PubChem CID 90931581) has the molecular formula C17H30N4+2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium
PubChem CID90931581
Molecular FormulaC17H30N4+2
Molecular Weight290.45 g/mol
Exact Mass290.25
IUPAC Name3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium
SMILESC[n+]1cc[nH]c1CCCCCCCCCc1[nH]cc[n+]1C
InChIInChI=1S/C17H28N4/c1-20-14-12-18-16(20)10-8-6-4-3-5-7-9-11-17-19-13-15-21(17)2/h12-15H,3-11H2,1-2H3/p+2
InChIKeyKPJRSUXWJZRROO-UHFFFAOYSA-P
XLogP2.51
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.51
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

3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149
3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium
CID 67529417
3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate
CID 157262025
1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol
CID 90008470
3-(3-methyl-1H-imidazol-3-ium-2-yl)propane-1,1-diol chloride
CID 142708658
2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate
CID 87261916
3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
CID 87773230
CID 90333372
CID 90333372
3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride
CID 66847310
4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid
CID 141252553
2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
CID 137364034
2-(9-methyldecyl)-3-propan-2-yl-1H-imidazol-3-ium
CID 69391884

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium?
The IUPAC name of 3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium (CID 90931581) is 3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium.
What is the SMILES notation for 3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium?
The canonical SMILES for 3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium is C[n+]1cc[nH]c1CCCCCCCCCc1[nH]cc[n+]1C.
What is the InChIKey of 3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium?
The InChIKey is KPJRSUXWJZRROO-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H28N4/c1-20-14-12-18-16(20)10-8-6-4-3-5-7-9-11-17-19-13-15-21(17)2/h12-15H,3-11H2,1-2H3/p+2.
What are the key properties of 3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium?
3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium has a molecular weight of 290.45 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium is sourced from PubChem (CID 90931581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).