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

C95H126N3O14+3 — CID 122449011

IUPAC1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione
SMILESCc1cccc(C(=O)CCCCC(CCCCC(=O)c2cccc(C)c2C)(CCCCC(=O)c2cccc(C)c2C)C(=O)CCCCCC(=O)c2cc(OCCOCCC(=O)CCCC[n+]3ccccc3)c(OCCOCCC(=O)CCCC[n+]3ccccc3)c(OCCOCCC(=O)CCCC[n+]3ccccc3)c2)c1C
InChIInChI=1S/C95H126N3O14/c1-74-34-31-40-84(77(74)4)88(103)44-13-19-51-95(52-20-14-45-89(104)85-41-32-35-75(2)78(85)5,53-21-15-46-90(105)86-42-33-36-76(3)79(86)6)93(106)47-12-7-11-43-87(102)80-72-91(110-69-66-107-63-48-81(99)37-16-28-60-96-54-22-8-23-55-96)94(112-71-68-109-65-50-83(101)39-18-30-62-98-58-26-10-27-59-98)92(73-80)111-70-67-108-64-49-82(100)38-17-29-61-97-56-24-9-25-57-97/h8-10,22-27,31-36,40-42,54-59,72-73H,7,11-21,28-30,37-39,43-53,60-71H2,1-6H3/q+3
InChIKeyNUSOSKCBSUNQGO-UHFFFAOYSA-N
MW1534.06 g/mol
LogP18.09
Rot. Bonds62

About 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[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-[3,4,5-tris[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione (PubChem CID 122449011) has the molecular formula C95H126N3O14+3 and a molecular weight of 1534.06 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[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-[3,4,5-tris[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione
PubChem CID122449011
Molecular FormulaC95H126N3O14+3
Molecular Weight1534.06 g/mol
Exact Mass1532.92
IUPAC Name1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione
SMILESCc1cccc(C(=O)CCCCC(CCCCC(=O)c2cccc(C)c2C)(CCCCC(=O)c2cccc(C)c2C)C(=O)CCCCCC(=O)c2cc(OCCOCCC(=O)CCCC[n+]3ccccc3)c(OCCOCCC(=O)CCCC[n+]3ccccc3)c(OCCOCCC(=O)CCCC[n+]3ccccc3)c2)c1C
InChIInChI=1S/C95H126N3O14/c1-74-34-31-40-84(77(74)4)88(103)44-13-19-51-95(52-20-14-45-89(104)85-41-32-35-75(2)78(85)5,53-21-15-46-90(105)86-42-33-36-76(3)79(86)6)93(106)47-12-7-11-43-87(102)80-72-91(110-69-66-107-63-48-81(99)37-16-28-60-96-54-22-8-23-55-96)94(112-71-68-109-65-50-83(101)39-18-30-62-98-58-26-10-27-59-98)92(73-80)111-70-67-108-64-49-82(100)38-17-29-61-97-56-24-9-25-57-97/h8-10,22-27,31-36,40-42,54-59,72-73H,7,11-21,28-30,37-39,43-53,60-71H2,1-6H3/q+3
InChIKeyNUSOSKCBSUNQGO-UHFFFAOYSA-N
XLogP18.09
TPSA203.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds62
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001534.06
LogP ≤ 518.09
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'}

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

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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-[3,4,5-tris[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-[3,4,5-tris[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione (CID 122449011) is 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[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-[3,4,5-tris[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-[3,4,5-tris[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione is Cc1cccc(C(=O)CCCCC(CCCCC(=O)c2cccc(C)c2C)(CCCCC(=O)c2cccc(C)c2C)C(=O)CCCCCC(=O)c2cc(OCCOCCC(=O)CCCC[n+]3ccccc3)c(OCCOCCC(=O)CCCC[n+]3ccccc3)c(OCCOCCC(=O)CCCC[n+]3ccccc3)c2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione?
The InChIKey is NUSOSKCBSUNQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H126N3O14/c1-74-34-31-40-84(77(74)4)88(103)44-13-19-51-95(52-20-14-45-89(104)85-41-32-35-75(2)78(85)5,53-21-15-46-90(105)86-42-33-36-76(3)79(86)6)93(106)47-12-7-11-43-87(102)80-72-91(110-69-66-107-63-48-81(99)37-16-28-60-96-54-22-8-23-55-96)94(112-71-68-109-65-50-83(101)39-18-30-62-98-58-26-10-27-59-98)92(73-80)111-70-67-108-64-49-82(100)38-17-29-61-97-56-24-9-25-57-97/h8-10,22-27,31-36,40-42,54-59,72-73H,7,11-21,28-30,37-39,43-53,60-71H2,1-6H3/q+3.
What are the key properties of 1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]-13-[3,4,5-tris[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-[3,4,5-tris[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione has a molecular weight of 1534.06 g/mol, XLogP of 18.09, 62 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-[3,4,5-tris[2-(3-oxo-7-pyridin-1-ium-1-ylheptoxy)ethoxy]phenyl]tridecane-1,7,13-trione is sourced from PubChem (CID 122449011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).