1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium

C16H28N4+2 — CID 11191789

IUPAC1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium
SMILESC[n+]1ccn(CCCCCCCCn2cc[n+](C)c2)c1
InChIInChI=1S/C16H28N4/c1-17-11-13-19(15-17)9-7-5-3-4-6-8-10-20-14-12-18(2)16-20/h11-16H,3-10H2,1-2H3/q+2
InChIKeyCWDHYTKTCMZNEC-UHFFFAOYSA-N
MW276.43 g/mol
LogP1.98
Rot. Bonds9

About 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium

1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium (PubChem CID 11191789) has the molecular formula C16H28N4+2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium
PubChem CID11191789
Molecular FormulaC16H28N4+2
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium
SMILESC[n+]1ccn(CCCCCCCCn2cc[n+](C)c2)c1
InChIInChI=1S/C16H28N4/c1-17-11-13-19(15-17)9-7-5-3-4-6-8-10-20-14-12-18(2)16-20/h11-16H,3-10H2,1-2H3/q+2
InChIKeyCWDHYTKTCMZNEC-UHFFFAOYSA-N
XLogP1.98
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 51.98
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-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium (CID 11191789) is 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium is C[n+]1ccn(CCCCCCCCn2cc[n+](C)c2)c1.
What is the InChIKey of 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium?
The InChIKey is CWDHYTKTCMZNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-17-11-13-19(15-17)9-7-5-3-4-6-8-10-20-14-12-18(2)16-20/h11-16H,3-10H2,1-2H3/q+2.
What are the key properties of 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium?
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium has a molecular weight of 276.43 g/mol, XLogP of 1.98, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium is sourced from PubChem (CID 11191789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).