1-[3-[4-[4-[3-(3,4-dimethylpyridin-1-ium-1-yl)prop-1-ynyl]phenyl]phenyl]prop-2-ynyl]-3,4-dimethylpyridin-1-ium dibromide

C32H30Br2N2 — CID 54580336

IUPAC1-[3-[4-[4-[3-(3,4-dimethylpyridin-1-ium-1-yl)prop-1-ynyl]phenyl]phenyl]prop-2-ynyl]-3,4-dimethylpyridin-1-ium dibromide
SMILESCc1cc[n+](CC#Cc2ccc(-c3ccc(C#CC[n+]4ccc(C)c(C)c4)cc3)cc2)cc1C.[Br-].[Br-]
InChIInChI=1S/C32H30N2.2BrH/c1-25-17-21-33(23-27(25)3)19-5-7-29-9-13-31(14-10-29)32-15-11-30(12-16-32)8-6-20-34-22-18-26(2)28(4)24-34;;/h9-18,21-24H,19-20H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyXFYZZPXLJMXQHM-UHFFFAOYSA-L
MW602.41 g/mol
LogP-0.73
Rot. Bonds3

About 1-[3-[4-[4-[3-(3,4-dimethylpyridin-1-ium-1-yl)prop-1-ynyl]phenyl]phenyl]prop-2-ynyl]-3,4-dimethylpyridin-1-ium dibromide

1-[3-[4-[4-[3-(3,4-dimethylpyridin-1-ium-1-yl)prop-1-ynyl]phenyl]phenyl]prop-2-ynyl]-3,4-dimethylpyridin-1-ium dibromide (PubChem CID 54580336) has the molecular formula C32H30Br2N2 and a molecular weight of 602.41 g/mol. Its IUPAC name is 1-[3-[4-[4-[3-(3,4-dimethylpyridin-1-ium-1-yl)prop-1-ynyl]phenyl]phenyl]prop-2-ynyl]-3,4-dimethylpyridin-1-ium dibromide.

Molecular Properties

Compound Name1-[3-[4-[4-[3-(3,4-dimethylpyridin-1-ium-1-yl)prop-1-ynyl]phenyl]phenyl]prop-2-ynyl]-3,4-dimethylpyridin-1-ium dibromide
PubChem CID54580336
Molecular FormulaC32H30Br2N2
Molecular Weight602.41 g/mol
Exact Mass600.08
IUPAC Name1-[3-[4-[4-[3-(3,4-dimethylpyridin-1-ium-1-yl)prop-1-ynyl]phenyl]phenyl]prop-2-ynyl]-3,4-dimethylpyridin-1-ium dibromide
SMILESCc1cc[n+](CC#Cc2ccc(-c3ccc(C#CC[n+]4ccc(C)c(C)c4)cc3)cc2)cc1C.[Br-].[Br-]
InChIInChI=1S/C32H30N2.2BrH/c1-25-17-21-33(23-27(25)3)19-5-7-29-9-13-31(14-10-29)32-15-11-30(12-16-32)8-6-20-34-22-18-26(2)28(4)24-34;;/h9-18,21-24H,19-20H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyXFYZZPXLJMXQHM-UHFFFAOYSA-L
XLogP-0.73
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.41
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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-[4-[4-[3-(3,4-dimethylpyridin-1-ium-1-yl)prop-1-ynyl]phenyl]phenyl]prop-2-ynyl]-3,4-dimethylpyridin-1-ium dibromide?
The IUPAC name of 1-[3-[4-[4-[3-(3,4-dimethylpyridin-1-ium-1-yl)prop-1-ynyl]phenyl]phenyl]prop-2-ynyl]-3,4-dimethylpyridin-1-ium dibromide (CID 54580336) is 1-[3-[4-[4-[3-(3,4-dimethylpyridin-1-ium-1-yl)prop-1-ynyl]phenyl]phenyl]prop-2-ynyl]-3,4-dimethylpyridin-1-ium dibromide.
What is the SMILES notation for 1-[3-[4-[4-[3-(3,4-dimethylpyridin-1-ium-1-yl)prop-1-ynyl]phenyl]phenyl]prop-2-ynyl]-3,4-dimethylpyridin-1-ium dibromide?
The canonical SMILES for 1-[3-[4-[4-[3-(3,4-dimethylpyridin-1-ium-1-yl)prop-1-ynyl]phenyl]phenyl]prop-2-ynyl]-3,4-dimethylpyridin-1-ium dibromide is Cc1cc[n+](CC#Cc2ccc(-c3ccc(C#CC[n+]4ccc(C)c(C)c4)cc3)cc2)cc1C.[Br-].[Br-].
What is the InChIKey of 1-[3-[4-[4-[3-(3,4-dimethylpyridin-1-ium-1-yl)prop-1-ynyl]phenyl]phenyl]prop-2-ynyl]-3,4-dimethylpyridin-1-ium dibromide?
The InChIKey is XFYZZPXLJMXQHM-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H30N2.2BrH/c1-25-17-21-33(23-27(25)3)19-5-7-29-9-13-31(14-10-29)32-15-11-30(12-16-32)8-6-20-34-22-18-26(2)28(4)24-34;;/h9-18,21-24H,19-20H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[3-[4-[4-[3-(3,4-dimethylpyridin-1-ium-1-yl)prop-1-ynyl]phenyl]phenyl]prop-2-ynyl]-3,4-dimethylpyridin-1-ium dibromide?
1-[3-[4-[4-[3-(3,4-dimethylpyridin-1-ium-1-yl)prop-1-ynyl]phenyl]phenyl]prop-2-ynyl]-3,4-dimethylpyridin-1-ium dibromide has a molecular weight of 602.41 g/mol, XLogP of -0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-[3-(3,4-dimethylpyridin-1-ium-1-yl)prop-1-ynyl]phenyl]phenyl]prop-2-ynyl]-3,4-dimethylpyridin-1-ium dibromide is sourced from PubChem (CID 54580336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).