1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-bis[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione

C86H116N2O14+2 — CID 122449012

IUPAC1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-bis[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione
SMILESCOCCOCCOc1c(OCCOCCC(=O)CCCC[n+]2ccccc2)cc(C(=O)CCCCCC(=O)C(CCCCC(=O)c2cccc(C)c2C)(CCCCC(=O)c2cccc(C)c2C)CCCCC(=O)c2cccc(C)c2C)cc1OCCOCCC(=O)CCCC[n+]1ccccc1
InChIInChI=1S/C86H116N2O14/c1-66-30-27-35-75(69(66)4)79(92)39-13-18-45-86(46-19-14-40-80(93)76-36-28-31-67(2)70(76)5,47-20-15-41-81(94)77-37-29-32-68(3)71(77)6)84(95)42-12-8-11-38-78(91)72-64-82(100-61-58-97-54-43-73(89)33-16-25-52-87-48-21-9-22-49-87)85(102-63-60-99-57-56-96-7)83(65-72)101-62-59-98-55-44-74(90)34-17-26-53-88-50-23-10-24-51-88/h9-10,21-24,27-32,35-37,48-51,64-65H,8,11-20,25-26,33-34,38-47,52-63H2,1-7H3/q+2
InChIKeyVXCAZAZKIYBFEW-UHFFFAOYSA-N
MW1401.87 g/mol
LogP16.62
Rot. Bonds57

About 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-bis[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione

1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-bis[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione (PubChem CID 122449012) has the molecular formula C86H116N2O14+2 and a molecular weight of 1401.87 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-bis[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-bis[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione
PubChem CID122449012
Molecular FormulaC86H116N2O14+2
Molecular Weight1401.87 g/mol
Exact Mass1400.84
IUPAC Name1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-bis[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione
SMILESCOCCOCCOc1c(OCCOCCC(=O)CCCC[n+]2ccccc2)cc(C(=O)CCCCCC(=O)C(CCCCC(=O)c2cccc(C)c2C)(CCCCC(=O)c2cccc(C)c2C)CCCCC(=O)c2cccc(C)c2C)cc1OCCOCCC(=O)CCCC[n+]1ccccc1
InChIInChI=1S/C86H116N2O14/c1-66-30-27-35-75(69(66)4)79(92)39-13-18-45-86(46-19-14-40-80(93)76-36-28-31-67(2)70(76)5,47-20-15-41-81(94)77-37-29-32-68(3)71(77)6)84(95)42-12-8-11-38-78(91)72-64-82(100-61-58-97-54-43-73(89)33-16-25-52-87-48-21-9-22-49-87)85(102-63-60-99-57-56-96-7)83(65-72)101-62-59-98-55-44-74(90)34-17-26-53-88-50-23-10-24-51-88/h9-10,21-24,27-32,35-37,48-51,64-65H,8,11-20,25-26,33-34,38-47,52-63H2,1-7H3/q+2
InChIKeyVXCAZAZKIYBFEW-UHFFFAOYSA-N
XLogP16.62
TPSA191.86 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds57
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.87
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-bis[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione?
The IUPAC name of 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-bis[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione (CID 122449012) is 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-bis[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-bis[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione?
The canonical SMILES for 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-bis[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione is COCCOCCOc1c(OCCOCCC(=O)CCCC[n+]2ccccc2)cc(C(=O)CCCCCC(=O)C(CCCCC(=O)c2cccc(C)c2C)(CCCCC(=O)c2cccc(C)c2C)CCCCC(=O)c2cccc(C)c2C)cc1OCCOCCC(=O)CCCC[n+]1ccccc1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-bis[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione?
The InChIKey is VXCAZAZKIYBFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H116N2O14/c1-66-30-27-35-75(69(66)4)79(92)39-13-18-45-86(46-19-14-40-80(93)76-36-28-31-67(2)70(76)5,47-20-15-41-81(94)77-37-29-32-68(3)71(77)6)84(95)42-12-8-11-38-78(91)72-64-82(100-61-58-97-54-43-73(89)33-16-25-52-87-48-21-9-22-49-87)85(102-63-60-99-57-56-96-7)83(65-72)101-62-59-98-55-44-74(90)34-17-26-53-88-50-23-10-24-51-88/h9-10,21-24,27-32,35-37,48-51,64-65H,8,11-20,25-26,33-34,38-47,52-63H2,1-7H3/q+2.
What are the key properties of 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-bis[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione?
1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-bis[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione has a molecular weight of 1401.87 g/mol, XLogP of 16.62, 57 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[4-[2-(2-methoxyethoxy)ethoxy]-3,5-bis[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione is sourced from PubChem (CID 122449012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).