ethane;1-[4-methoxy-3-[(2E,4Z)-7-methylocta-2,4,6-trien-3-yl]-5-phenylphenyl]-2-[(2E,4Z)-7-methylocta-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium

C52H62NO+ — CID 143769684

IUPACethane;1-[4-methoxy-3-[(2E,4Z)-7-methylocta-2,4,6-trien-3-yl]-5-phenylphenyl]-2-[(2E,4Z)-7-methylocta-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium
SMILESC/C=C(\C=C/C=C(C)C)c1cc(-[n+]2c(C(/C=C\CC(C)C)=C/C)cc(-c3ccccc3)cc2-c2ccccc2)cc(-c2ccccc2)c1OC.CC.CC
InChIInChI=1S/C48H50NO.2C2H6/c1-8-37(29-19-21-35(3)4)44-33-43(34-45(48(44)50-7)40-25-15-11-16-26-40)49-46(38(9-2)30-20-22-36(5)6)31-42(39-23-13-10-14-24-39)32-47(49)41-27-17-12-18-28-41;2*1-2/h8-21,23-34,36H,22H2,1-7H3;2*1-2H3/q+1;;/b29-19-,30-20-,37-8+,38-9+;;
InChIKeyOKZFIWGYPXFLPO-XRASCCAXSA-N
MW717.07 g/mol
LogP14.96
Rot. Bonds12

About ethane;1-[4-methoxy-3-[(2E,4Z)-7-methylocta-2,4,6-trien-3-yl]-5-phenylphenyl]-2-[(2E,4Z)-7-methylocta-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium

ethane;1-[4-methoxy-3-[(2E,4Z)-7-methylocta-2,4,6-trien-3-yl]-5-phenylphenyl]-2-[(2E,4Z)-7-methylocta-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium (PubChem CID 143769684) has the molecular formula C52H62NO+ and a molecular weight of 717.07 g/mol. Its IUPAC name is ethane;1-[4-methoxy-3-[(2E,4Z)-7-methylocta-2,4,6-trien-3-yl]-5-phenylphenyl]-2-[(2E,4Z)-7-methylocta-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium.

Molecular Properties

Compound Nameethane;1-[4-methoxy-3-[(2E,4Z)-7-methylocta-2,4,6-trien-3-yl]-5-phenylphenyl]-2-[(2E,4Z)-7-methylocta-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium
PubChem CID143769684
Molecular FormulaC52H62NO+
Molecular Weight717.07 g/mol
Exact Mass716.48
IUPAC Nameethane;1-[4-methoxy-3-[(2E,4Z)-7-methylocta-2,4,6-trien-3-yl]-5-phenylphenyl]-2-[(2E,4Z)-7-methylocta-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium
SMILESC/C=C(\C=C/C=C(C)C)c1cc(-[n+]2c(C(/C=C\CC(C)C)=C/C)cc(-c3ccccc3)cc2-c2ccccc2)cc(-c2ccccc2)c1OC.CC.CC
InChIInChI=1S/C48H50NO.2C2H6/c1-8-37(29-19-21-35(3)4)44-33-43(34-45(48(44)50-7)40-25-15-11-16-26-40)49-46(38(9-2)30-20-22-36(5)6)31-42(39-23-13-10-14-24-39)32-47(49)41-27-17-12-18-28-41;2*1-2/h8-21,23-34,36H,22H2,1-7H3;2*1-2H3/q+1;;/b29-19-,30-20-,37-8+,38-9+;;
InChIKeyOKZFIWGYPXFLPO-XRASCCAXSA-N
XLogP14.96
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.07
LogP ≤ 514.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;1-[4-methoxy-3-[(2E,4Z)-7-methylocta-2,4,6-trien-3-yl]-5-phenylphenyl]-2-[(2E,4Z)-7-methylocta-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

ethane;1-[3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methoxy-5-phenylphenyl]-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium
CID 143817144
1-(4-methoxy-3,5-diphenylphenyl)-2,4,6-triphenylpyridin-1-ium
CID 102227143
methyl 2-methoxy-3,5-diphenylbenzoate
CID 142693331
1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid
CID 3730818
4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol
CID 135404283
(3Z,5E)-5-(2-phenylphenyl)hepta-3,5-dien-2-amine
CID 145274973
4-(4-methoxyphenyl)-1-methyl-2,6-diphenylpyridin-1-ium
CID 2326756
[(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium
CID 135021083
ethyl 4,6-diphenyl-1-propan-2-ylpyridin-1-ium-2-carboxylate tetrafluoroborate
CID 12864297
1-[2-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylnaphthalen-1-yl]phenyl]-2-methyl-4-phenylnaphthalene
CID 143742639
2-methyl-1,4,6-triphenylpyridin-1-ium
CID 3702073
2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid
CID 117100492

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-methoxy-3-[(2E,4Z)-7-methylocta-2,4,6-trien-3-yl]-5-phenylphenyl]-2-[(2E,4Z)-7-methylocta-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium?
The IUPAC name of ethane;1-[4-methoxy-3-[(2E,4Z)-7-methylocta-2,4,6-trien-3-yl]-5-phenylphenyl]-2-[(2E,4Z)-7-methylocta-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium (CID 143769684) is ethane;1-[4-methoxy-3-[(2E,4Z)-7-methylocta-2,4,6-trien-3-yl]-5-phenylphenyl]-2-[(2E,4Z)-7-methylocta-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium.
What is the SMILES notation for ethane;1-[4-methoxy-3-[(2E,4Z)-7-methylocta-2,4,6-trien-3-yl]-5-phenylphenyl]-2-[(2E,4Z)-7-methylocta-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium?
The canonical SMILES for ethane;1-[4-methoxy-3-[(2E,4Z)-7-methylocta-2,4,6-trien-3-yl]-5-phenylphenyl]-2-[(2E,4Z)-7-methylocta-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium is C/C=C(\C=C/C=C(C)C)c1cc(-[n+]2c(C(/C=C\CC(C)C)=C/C)cc(-c3ccccc3)cc2-c2ccccc2)cc(-c2ccccc2)c1OC.CC.CC.
What is the InChIKey of ethane;1-[4-methoxy-3-[(2E,4Z)-7-methylocta-2,4,6-trien-3-yl]-5-phenylphenyl]-2-[(2E,4Z)-7-methylocta-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium?
The InChIKey is OKZFIWGYPXFLPO-XRASCCAXSA-N. The full InChI is InChI=1S/C48H50NO.2C2H6/c1-8-37(29-19-21-35(3)4)44-33-43(34-45(48(44)50-7)40-25-15-11-16-26-40)49-46(38(9-2)30-20-22-36(5)6)31-42(39-23-13-10-14-24-39)32-47(49)41-27-17-12-18-28-41;2*1-2/h8-21,23-34,36H,22H2,1-7H3;2*1-2H3/q+1;;/b29-19-,30-20-,37-8+,38-9+;;.
What are the key properties of ethane;1-[4-methoxy-3-[(2E,4Z)-7-methylocta-2,4,6-trien-3-yl]-5-phenylphenyl]-2-[(2E,4Z)-7-methylocta-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium?
ethane;1-[4-methoxy-3-[(2E,4Z)-7-methylocta-2,4,6-trien-3-yl]-5-phenylphenyl]-2-[(2E,4Z)-7-methylocta-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium has a molecular weight of 717.07 g/mol, XLogP of 14.96, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-methoxy-3-[(2E,4Z)-7-methylocta-2,4,6-trien-3-yl]-5-phenylphenyl]-2-[(2E,4Z)-7-methylocta-2,4-dien-3-yl]-4,6-diphenylpyridin-1-ium is sourced from PubChem (CID 143769684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).