1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium

C12H20N4+2 — CID 12036654

IUPAC1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
SMILESC[n+]1ccn(CCCCn2cc[n+](C)c2)c1
InChIInChI=1S/C12H20N4/c1-13-7-9-15(11-13)5-3-4-6-16-10-8-14(2)12-16/h7-12H,3-6H2,1-2H3/q+2
InChIKeyYOBDOMRSWSWRNX-UHFFFAOYSA-N
MW220.32 g/mol
LogP0.42
Rot. Bonds5

About 1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium

1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium (PubChem CID 12036654) has the molecular formula C12H20N4+2 and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
PubChem CID12036654
Molecular FormulaC12H20N4+2
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
SMILESC[n+]1ccn(CCCCn2cc[n+](C)c2)c1
InChIInChI=1S/C12H20N4/c1-13-7-9-15(11-13)5-3-4-6-16-10-8-14(2)12-16/h7-12H,3-6H2,1-2H3/q+2
InChIKeyYOBDOMRSWSWRNX-UHFFFAOYSA-N
XLogP0.42
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 50.42
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-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium (CID 12036654) is 1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium is C[n+]1ccn(CCCCn2cc[n+](C)c2)c1.
What is the InChIKey of 1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium?
The InChIKey is YOBDOMRSWSWRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-13-7-9-15(11-13)5-3-4-6-16-10-8-14(2)12-16/h7-12H,3-6H2,1-2H3/q+2.
What are the key properties of 1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium?
1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium has a molecular weight of 220.32 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(3-methylimidazol-3-ium-1-yl)butyl]imidazol-1-ium is sourced from PubChem (CID 12036654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).