1-[3-[2-[2-(2,5-dimethyl-4-prop-1-ynylphenyl)ethynyl]-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium

C34H40N4O2+2 — CID 122452433

IUPAC1-[3-[2-[2-(2,5-dimethyl-4-prop-1-ynylphenyl)ethynyl]-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium
SMILESCC#Cc1cc(C)c(C#Cc2cc(OCCCn3cc[n+](C)c3)c(C)cc2OCCCn2cc[n+](C)c2)cc1C
InChIInChI=1S/C34H40N4O2/c1-7-10-30-21-28(3)31(22-27(30)2)11-12-32-24-33(39-19-8-13-37-17-15-35(5)25-37)29(4)23-34(32)40-20-9-14-38-18-16-36(6)26-38/h15-18,21-26H,8-9,13-14,19-20H2,1-6H3/q+2
InChIKeyOBXXAXFPWWOGLN-UHFFFAOYSA-N
MW536.72 g/mol
LogP4.57
Rot. Bonds10

About 1-[3-[2-[2-(2,5-dimethyl-4-prop-1-ynylphenyl)ethynyl]-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium

1-[3-[2-[2-(2,5-dimethyl-4-prop-1-ynylphenyl)ethynyl]-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium (PubChem CID 122452433) has the molecular formula C34H40N4O2+2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 1-[3-[2-[2-(2,5-dimethyl-4-prop-1-ynylphenyl)ethynyl]-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-[3-[2-[2-(2,5-dimethyl-4-prop-1-ynylphenyl)ethynyl]-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium
PubChem CID122452433
Molecular FormulaC34H40N4O2+2
Molecular Weight536.72 g/mol
Exact Mass536.31
IUPAC Name1-[3-[2-[2-(2,5-dimethyl-4-prop-1-ynylphenyl)ethynyl]-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium
SMILESCC#Cc1cc(C)c(C#Cc2cc(OCCCn3cc[n+](C)c3)c(C)cc2OCCCn2cc[n+](C)c2)cc1C
InChIInChI=1S/C34H40N4O2/c1-7-10-30-21-28(3)31(22-27(30)2)11-12-32-24-33(39-19-8-13-37-17-15-35(5)25-37)29(4)23-34(32)40-20-9-14-38-18-16-36(6)26-38/h15-18,21-26H,8-9,13-14,19-20H2,1-6H3/q+2
InChIKeyOBXXAXFPWWOGLN-UHFFFAOYSA-N
XLogP4.57
TPSA36.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.72
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-(2,5-dimethyl-4-prop-1-ynylphenyl)ethynyl]-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium?
The IUPAC name of 1-[3-[2-[2-(2,5-dimethyl-4-prop-1-ynylphenyl)ethynyl]-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium (CID 122452433) is 1-[3-[2-[2-(2,5-dimethyl-4-prop-1-ynylphenyl)ethynyl]-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium.
What is the SMILES notation for 1-[3-[2-[2-(2,5-dimethyl-4-prop-1-ynylphenyl)ethynyl]-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium?
The canonical SMILES for 1-[3-[2-[2-(2,5-dimethyl-4-prop-1-ynylphenyl)ethynyl]-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium is CC#Cc1cc(C)c(C#Cc2cc(OCCCn3cc[n+](C)c3)c(C)cc2OCCCn2cc[n+](C)c2)cc1C.
What is the InChIKey of 1-[3-[2-[2-(2,5-dimethyl-4-prop-1-ynylphenyl)ethynyl]-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium?
The InChIKey is OBXXAXFPWWOGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O2/c1-7-10-30-21-28(3)31(22-27(30)2)11-12-32-24-33(39-19-8-13-37-17-15-35(5)25-37)29(4)23-34(32)40-20-9-14-38-18-16-36(6)26-38/h15-18,21-26H,8-9,13-14,19-20H2,1-6H3/q+2.
What are the key properties of 1-[3-[2-[2-(2,5-dimethyl-4-prop-1-ynylphenyl)ethynyl]-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium?
1-[3-[2-[2-(2,5-dimethyl-4-prop-1-ynylphenyl)ethynyl]-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium has a molecular weight of 536.72 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-(2,5-dimethyl-4-prop-1-ynylphenyl)ethynyl]-5-methyl-4-[3-(3-methylimidazol-3-ium-1-yl)propoxy]phenoxy]propyl]-3-methylimidazol-3-ium is sourced from PubChem (CID 122452433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).