1,2-dimethyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium

C19H30N6+2 — CID 59281046

IUPAC1,2-dimethyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium
SMILESCc1nccn1CCCn1cc[n+](CCCn2cc[n+](C)c2C)c1C
InChIInChI=1S/C19H30N6/c1-17-20-7-12-22(17)8-5-10-24-15-16-25(19(24)3)11-6-9-23-14-13-21(4)18(23)2/h7,12-16H,5-6,8-11H2,1-4H3/q+2
InChIKeyVDIJUNHKQMCDPX-UHFFFAOYSA-N
MW342.49 g/mol
LogP1.70
Rot. Bonds8

About 1,2-dimethyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium

1,2-dimethyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium (PubChem CID 59281046) has the molecular formula C19H30N6+2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 1,2-dimethyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium.

Molecular Properties

Compound Name1,2-dimethyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium
PubChem CID59281046
Molecular FormulaC19H30N6+2
Molecular Weight342.49 g/mol
Exact Mass342.25
IUPAC Name1,2-dimethyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium
SMILESCc1nccn1CCCn1cc[n+](CCCn2cc[n+](C)c2C)c1C
InChIInChI=1S/C19H30N6/c1-17-20-7-12-22(17)8-5-10-24-15-16-25(19(24)3)11-6-9-23-14-13-21(4)18(23)2/h7,12-16H,5-6,8-11H2,1-4H3/q+2
InChIKeyVDIJUNHKQMCDPX-UHFFFAOYSA-N
XLogP1.70
TPSA35.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium?
The IUPAC name of 1,2-dimethyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium (CID 59281046) is 1,2-dimethyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium.
What is the SMILES notation for 1,2-dimethyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium?
The canonical SMILES for 1,2-dimethyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium is Cc1nccn1CCCn1cc[n+](CCCn2cc[n+](C)c2C)c1C.
What is the InChIKey of 1,2-dimethyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium?
The InChIKey is VDIJUNHKQMCDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6/c1-17-20-7-12-22(17)8-5-10-24-15-16-25(19(24)3)11-6-9-23-14-13-21(4)18(23)2/h7,12-16H,5-6,8-11H2,1-4H3/q+2.
What are the key properties of 1,2-dimethyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium?
1,2-dimethyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium has a molecular weight of 342.49 g/mol, XLogP of 1.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium is sourced from PubChem (CID 59281046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).