1-methyl-3-[3-[3-[3-(3-propan-2-ylimidazol-1-ium-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium

C19H31N6+3 — CID 21364634

IUPAC1-methyl-3-[3-[3-[3-(3-propan-2-ylimidazol-1-ium-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium
SMILESCC(C)n1cc[n+](CCCn2cc[n+](CCCn3cc[n+](C)c3)c2)c1
InChIInChI=1S/C19H31N6/c1-19(2)25-15-14-24(18-25)9-5-8-23-13-12-22(17-23)7-4-6-21-11-10-20(3)16-21/h10-19H,4-9H2,1-3H3/q+3
InChIKeyUGRXQLPGCVELGF-UHFFFAOYSA-N
MW343.50 g/mol
LogP1.25
Rot. Bonds9

About 1-methyl-3-[3-[3-[3-(3-propan-2-ylimidazol-1-ium-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium

1-methyl-3-[3-[3-[3-(3-propan-2-ylimidazol-1-ium-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium (PubChem CID 21364634) has the molecular formula C19H31N6+3 and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-methyl-3-[3-[3-[3-(3-propan-2-ylimidazol-1-ium-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[3-[3-[3-(3-propan-2-ylimidazol-1-ium-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium
PubChem CID21364634
Molecular FormulaC19H31N6+3
Molecular Weight343.50 g/mol
Exact Mass343.26
IUPAC Name1-methyl-3-[3-[3-[3-(3-propan-2-ylimidazol-1-ium-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium
SMILESCC(C)n1cc[n+](CCCn2cc[n+](CCCn3cc[n+](C)c3)c2)c1
InChIInChI=1S/C19H31N6/c1-19(2)25-15-14-24(18-25)9-5-8-23-13-12-22(17-23)7-4-6-21-11-10-20(3)16-21/h10-19H,4-9H2,1-3H3/q+3
InChIKeyUGRXQLPGCVELGF-UHFFFAOYSA-N
XLogP1.25
TPSA26.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-3-[3-[3-[3-(3-propan-2-ylimidazol-1-ium-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[3-[3-[3-(3-propan-2-ylimidazol-1-ium-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium (CID 21364634) is 1-methyl-3-[3-[3-[3-(3-propan-2-ylimidazol-1-ium-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[3-[3-[3-(3-propan-2-ylimidazol-1-ium-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[3-[3-[3-(3-propan-2-ylimidazol-1-ium-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium is CC(C)n1cc[n+](CCCn2cc[n+](CCCn3cc[n+](C)c3)c2)c1.
What is the InChIKey of 1-methyl-3-[3-[3-[3-(3-propan-2-ylimidazol-1-ium-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium?
The InChIKey is UGRXQLPGCVELGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N6/c1-19(2)25-15-14-24(18-25)9-5-8-23-13-12-22(17-23)7-4-6-21-11-10-20(3)16-21/h10-19H,4-9H2,1-3H3/q+3.
What are the key properties of 1-methyl-3-[3-[3-[3-(3-propan-2-ylimidazol-1-ium-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium?
1-methyl-3-[3-[3-[3-(3-propan-2-ylimidazol-1-ium-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium has a molecular weight of 343.50 g/mol, XLogP of 1.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[3-[3-(3-propan-2-ylimidazol-1-ium-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium is sourced from PubChem (CID 21364634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).