1-methyl-3-[1-[2-methyl-3-[1-(3-methylimidazol-3-ium-1-yl)propan-2-yl]cyclopenta-2,4-dien-1-yl]propyl]imidazol-1-ium

C20H30N4+2 — CID 139572058

IUPAC1-methyl-3-[1-[2-methyl-3-[1-(3-methylimidazol-3-ium-1-yl)propan-2-yl]cyclopenta-2,4-dien-1-yl]propyl]imidazol-1-ium
SMILESCCC(C1C=CC(C(C)Cn2cc[n+](C)c2)=C1C)n1cc[n+](C)c1
InChIInChI=1S/C20H30N4/c1-6-20(24-12-10-22(5)15-24)19-8-7-18(17(19)3)16(2)13-23-11-9-21(4)14-23/h7-12,14-16,19-20H,6,13H2,1-5H3/q+2
InChIKeyOMZPNRZCVLEYLY-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.73
Rot. Bonds6

About 1-methyl-3-[1-[2-methyl-3-[1-(3-methylimidazol-3-ium-1-yl)propan-2-yl]cyclopenta-2,4-dien-1-yl]propyl]imidazol-1-ium

1-methyl-3-[1-[2-methyl-3-[1-(3-methylimidazol-3-ium-1-yl)propan-2-yl]cyclopenta-2,4-dien-1-yl]propyl]imidazol-1-ium (PubChem CID 139572058) has the molecular formula C20H30N4+2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 1-methyl-3-[1-[2-methyl-3-[1-(3-methylimidazol-3-ium-1-yl)propan-2-yl]cyclopenta-2,4-dien-1-yl]propyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[1-[2-methyl-3-[1-(3-methylimidazol-3-ium-1-yl)propan-2-yl]cyclopenta-2,4-dien-1-yl]propyl]imidazol-1-ium
PubChem CID139572058
Molecular FormulaC20H30N4+2
Molecular Weight326.49 g/mol
Exact Mass326.25
IUPAC Name1-methyl-3-[1-[2-methyl-3-[1-(3-methylimidazol-3-ium-1-yl)propan-2-yl]cyclopenta-2,4-dien-1-yl]propyl]imidazol-1-ium
SMILESCCC(C1C=CC(C(C)Cn2cc[n+](C)c2)=C1C)n1cc[n+](C)c1
InChIInChI=1S/C20H30N4/c1-6-20(24-12-10-22(5)15-24)19-8-7-18(17(19)3)16(2)13-23-11-9-21(4)14-23/h7-12,14-16,19-20H,6,13H2,1-5H3/q+2
InChIKeyOMZPNRZCVLEYLY-UHFFFAOYSA-N
XLogP2.73
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[1-[2-methyl-3-[1-(3-methylimidazol-3-ium-1-yl)propan-2-yl]cyclopenta-2,4-dien-1-yl]propyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[1-[2-methyl-3-[1-(3-methylimidazol-3-ium-1-yl)propan-2-yl]cyclopenta-2,4-dien-1-yl]propyl]imidazol-1-ium (CID 139572058) is 1-methyl-3-[1-[2-methyl-3-[1-(3-methylimidazol-3-ium-1-yl)propan-2-yl]cyclopenta-2,4-dien-1-yl]propyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[1-[2-methyl-3-[1-(3-methylimidazol-3-ium-1-yl)propan-2-yl]cyclopenta-2,4-dien-1-yl]propyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[1-[2-methyl-3-[1-(3-methylimidazol-3-ium-1-yl)propan-2-yl]cyclopenta-2,4-dien-1-yl]propyl]imidazol-1-ium is CCC(C1C=CC(C(C)Cn2cc[n+](C)c2)=C1C)n1cc[n+](C)c1.
What is the InChIKey of 1-methyl-3-[1-[2-methyl-3-[1-(3-methylimidazol-3-ium-1-yl)propan-2-yl]cyclopenta-2,4-dien-1-yl]propyl]imidazol-1-ium?
The InChIKey is OMZPNRZCVLEYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4/c1-6-20(24-12-10-22(5)15-24)19-8-7-18(17(19)3)16(2)13-23-11-9-21(4)14-23/h7-12,14-16,19-20H,6,13H2,1-5H3/q+2.
What are the key properties of 1-methyl-3-[1-[2-methyl-3-[1-(3-methylimidazol-3-ium-1-yl)propan-2-yl]cyclopenta-2,4-dien-1-yl]propyl]imidazol-1-ium?
1-methyl-3-[1-[2-methyl-3-[1-(3-methylimidazol-3-ium-1-yl)propan-2-yl]cyclopenta-2,4-dien-1-yl]propyl]imidazol-1-ium has a molecular weight of 326.49 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-[2-methyl-3-[1-(3-methylimidazol-3-ium-1-yl)propan-2-yl]cyclopenta-2,4-dien-1-yl]propyl]imidazol-1-ium is sourced from PubChem (CID 139572058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).