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

C26H41N8+3 — CID 59281044

IUPAC1,2-dimethyl-3-[3-[2-methyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium
SMILESCc1nccn1CCCn1cc[n+](CCCn2cc[n+](CCCn3cc[n+](C)c3C)c2C)c1C
InChIInChI=1S/C26H41N8/c1-23-27-9-16-29(23)10-6-12-31-19-20-33(25(31)3)14-8-15-34-22-21-32(26(34)4)13-7-11-30-18-17-28(5)24(30)2/h9,16-22H,6-8,10-15H2,1-5H3/q+3
InChIKeyLMVFCLNQBOKDEQ-UHFFFAOYSA-N
MW465.67 g/mol
LogP2.19
Rot. Bonds12

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

1,2-dimethyl-3-[3-[2-methyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium (PubChem CID 59281044) has the molecular formula C26H41N8+3 and a molecular weight of 465.67 g/mol. Its IUPAC name is 1,2-dimethyl-3-[3-[2-methyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-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-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium
PubChem CID59281044
Molecular FormulaC26H41N8+3
Molecular Weight465.67 g/mol
Exact Mass465.34
IUPAC Name1,2-dimethyl-3-[3-[2-methyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium
SMILESCc1nccn1CCCn1cc[n+](CCCn2cc[n+](CCCn3cc[n+](C)c3C)c2C)c1C
InChIInChI=1S/C26H41N8/c1-23-27-9-16-29(23)10-6-12-31-19-20-33(25(31)3)14-8-15-34-22-21-32(26(34)4)13-7-11-30-18-17-28(5)24(30)2/h9,16-22H,6-8,10-15H2,1-5H3/q+3
InChIKeyLMVFCLNQBOKDEQ-UHFFFAOYSA-N
XLogP2.19
TPSA44.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.67
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-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-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium (CID 59281044) is 1,2-dimethyl-3-[3-[2-methyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-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-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-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-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium is Cc1nccn1CCCn1cc[n+](CCCn2cc[n+](CCCn3cc[n+](C)c3C)c2C)c1C.
What is the InChIKey of 1,2-dimethyl-3-[3-[2-methyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium?
The InChIKey is LMVFCLNQBOKDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N8/c1-23-27-9-16-29(23)10-6-12-31-19-20-33(25(31)3)14-8-15-34-22-21-32(26(34)4)13-7-11-30-18-17-28(5)24(30)2/h9,16-22H,6-8,10-15H2,1-5H3/q+3.
What are the key properties of 1,2-dimethyl-3-[3-[2-methyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium?
1,2-dimethyl-3-[3-[2-methyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium has a molecular weight of 465.67 g/mol, XLogP of 2.19, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[3-[2-methyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium is sourced from PubChem (CID 59281044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).