4-[4-[4-[2,5-dimethoxy-4-(1-methylpyridin-1-ium-4-yl)phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]-1-methylpyridin-1-ium

C32H30N2O4+2 — CID 102040912

IUPAC4-[4-[4-[2,5-dimethoxy-4-(1-methylpyridin-1-ium-4-yl)phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]-1-methylpyridin-1-ium
SMILESCOc1cc(-c2cc[n+](C)cc2)c(OC)cc1C#CC#Cc1cc(OC)c(-c2cc[n+](C)cc2)cc1OC
InChIInChI=1S/C32H30N2O4/c1-33-15-11-23(12-16-33)27-21-29(35-3)25(19-31(27)37-5)9-7-8-10-26-20-32(38-6)28(22-30(26)36-4)24-13-17-34(2)18-14-24/h11-22H,1-6H3/q+2
InChIKeyOUPLVMUMAIOYHO-UHFFFAOYSA-N
MW506.60 g/mol
LogP4.11
Rot. Bonds6

About 4-[4-[4-[2,5-dimethoxy-4-(1-methylpyridin-1-ium-4-yl)phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]-1-methylpyridin-1-ium

4-[4-[4-[2,5-dimethoxy-4-(1-methylpyridin-1-ium-4-yl)phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]-1-methylpyridin-1-ium (PubChem CID 102040912) has the molecular formula C32H30N2O4+2 and a molecular weight of 506.60 g/mol. Its IUPAC name is 4-[4-[4-[2,5-dimethoxy-4-(1-methylpyridin-1-ium-4-yl)phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-[4-[4-[2,5-dimethoxy-4-(1-methylpyridin-1-ium-4-yl)phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]-1-methylpyridin-1-ium
PubChem CID102040912
Molecular FormulaC32H30N2O4+2
Molecular Weight506.60 g/mol
Exact Mass506.22
IUPAC Name4-[4-[4-[2,5-dimethoxy-4-(1-methylpyridin-1-ium-4-yl)phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]-1-methylpyridin-1-ium
SMILESCOc1cc(-c2cc[n+](C)cc2)c(OC)cc1C#CC#Cc1cc(OC)c(-c2cc[n+](C)cc2)cc1OC
InChIInChI=1S/C32H30N2O4/c1-33-15-11-23(12-16-33)27-21-29(35-3)25(19-31(27)37-5)9-7-8-10-26-20-32(38-6)28(22-30(26)36-4)24-13-17-34(2)18-14-24/h11-22H,1-6H3/q+2
InChIKeyOUPLVMUMAIOYHO-UHFFFAOYSA-N
XLogP4.11
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[4-[4-[2,5-dimethoxy-4-(1-methylpyridin-1-ium-4-yl)phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]-1-methylpyridin-1-ium?
The IUPAC name of 4-[4-[4-[2,5-dimethoxy-4-(1-methylpyridin-1-ium-4-yl)phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]-1-methylpyridin-1-ium (CID 102040912) is 4-[4-[4-[2,5-dimethoxy-4-(1-methylpyridin-1-ium-4-yl)phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 4-[4-[4-[2,5-dimethoxy-4-(1-methylpyridin-1-ium-4-yl)phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 4-[4-[4-[2,5-dimethoxy-4-(1-methylpyridin-1-ium-4-yl)phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]-1-methylpyridin-1-ium is COc1cc(-c2cc[n+](C)cc2)c(OC)cc1C#CC#Cc1cc(OC)c(-c2cc[n+](C)cc2)cc1OC.
What is the InChIKey of 4-[4-[4-[2,5-dimethoxy-4-(1-methylpyridin-1-ium-4-yl)phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]-1-methylpyridin-1-ium?
The InChIKey is OUPLVMUMAIOYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O4/c1-33-15-11-23(12-16-33)27-21-29(35-3)25(19-31(27)37-5)9-7-8-10-26-20-32(38-6)28(22-30(26)36-4)24-13-17-34(2)18-14-24/h11-22H,1-6H3/q+2.
What are the key properties of 4-[4-[4-[2,5-dimethoxy-4-(1-methylpyridin-1-ium-4-yl)phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]-1-methylpyridin-1-ium?
4-[4-[4-[2,5-dimethoxy-4-(1-methylpyridin-1-ium-4-yl)phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]-1-methylpyridin-1-ium has a molecular weight of 506.60 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2,5-dimethoxy-4-(1-methylpyridin-1-ium-4-yl)phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 102040912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).