1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium

C18H32N4+2 — CID 5247990

IUPAC1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium
SMILESC[n+]1ccn(CCCCCCCCCCn2cc[n+](C)c2)c1
InChIInChI=1S/C18H32N4/c1-19-13-15-21(17-19)11-9-7-5-3-4-6-8-10-12-22-16-14-20(2)18-22/h13-18H,3-12H2,1-2H3/q+2
InChIKeyMKWCEGSSHBBLJJ-UHFFFAOYSA-N
MW304.48 g/mol
LogP2.76
Rot. Bonds11

About 1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium

1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium (PubChem CID 5247990) has the molecular formula C18H32N4+2 and a molecular weight of 304.48 g/mol. Its IUPAC name is 1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium
PubChem CID5247990
Molecular FormulaC18H32N4+2
Molecular Weight304.48 g/mol
Exact Mass304.26
IUPAC Name1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium
SMILESC[n+]1ccn(CCCCCCCCCCn2cc[n+](C)c2)c1
InChIInChI=1S/C18H32N4/c1-19-13-15-21(17-19)11-9-7-5-3-4-6-8-10-12-22-16-14-20(2)18-22/h13-18H,3-12H2,1-2H3/q+2
InChIKeyMKWCEGSSHBBLJJ-UHFFFAOYSA-N
XLogP2.76
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium (CID 5247990) is 1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium is C[n+]1ccn(CCCCCCCCCCn2cc[n+](C)c2)c1.
What is the InChIKey of 1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium?
The InChIKey is MKWCEGSSHBBLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4/c1-19-13-15-21(17-19)11-9-7-5-3-4-6-8-10-12-22-16-14-20(2)18-22/h13-18H,3-12H2,1-2H3/q+2.
What are the key properties of 1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium?
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium has a molecular weight of 304.48 g/mol, XLogP of 2.76, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium is sourced from PubChem (CID 5247990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).