13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione

C97H136N2O13 — CID 122449005

IUPAC13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione
SMILESCCCCCCCOc1cc(C(=O)CCCCCC(=O)C(CCCCC(=O)c2cccc(C)c2C)(CCCCC(=O)c2cccc(C)c2C)CCCCC(=O)c2cccc(C)c2C)cc(OCCCCCOC)c1OCCCCCC(=O)CCCOCCCC(=O)Cc1ccc2cc(C(=O)CCCN(CC)CC)cnc2c1
InChIInChI=1S/C97H136N2O13/c1-11-14-15-16-30-63-110-93-69-80(70-94(111-64-32-19-29-60-108-10)96(93)112-65-31-18-20-42-82(100)43-37-61-109-62-38-44-83(101)66-78-54-55-79-68-81(71-98-87(79)67-78)89(103)52-36-59-99(12-2)13-3)88(102)48-21-17-22-53-95(107)97(56-26-23-49-90(104)84-45-33-39-72(4)75(84)7,57-27-24-50-91(105)85-46-34-40-73(5)76(85)8)58-28-25-51-92(106)86-47-35-41-74(6)77(86)9/h33-35,39-41,45-47,54-55,67-71H,11-32,36-38,42-44,48-53,56-66H2,1-10H3
InChIKeyBFASTAOWSSPLGQ-UHFFFAOYSA-N
MW1538.16 g/mol
LogP22.85
Rot. Bonds64

About 13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione

13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione (PubChem CID 122449005) has the molecular formula C97H136N2O13 and a molecular weight of 1538.16 g/mol. Its IUPAC name is 13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione.

Molecular Properties

Compound Name13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione
PubChem CID122449005
Molecular FormulaC97H136N2O13
Molecular Weight1538.16 g/mol
Exact Mass1537.00
IUPAC Name13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione
SMILESCCCCCCCOc1cc(C(=O)CCCCCC(=O)C(CCCCC(=O)c2cccc(C)c2C)(CCCCC(=O)c2cccc(C)c2C)CCCCC(=O)c2cccc(C)c2C)cc(OCCCCCOC)c1OCCCCCC(=O)CCCOCCCC(=O)Cc1ccc2cc(C(=O)CCCN(CC)CC)cnc2c1
InChIInChI=1S/C97H136N2O13/c1-11-14-15-16-30-63-110-93-69-80(70-94(111-64-32-19-29-60-108-10)96(93)112-65-31-18-20-42-82(100)43-37-61-109-62-38-44-83(101)66-78-54-55-79-68-81(71-98-87(79)67-78)89(103)52-36-59-99(12-2)13-3)88(102)48-21-17-22-53-95(107)97(56-26-23-49-90(104)84-45-33-39-72(4)75(84)7,57-27-24-50-91(105)85-46-34-40-73(5)76(85)8)58-28-25-51-92(106)86-47-35-41-74(6)77(86)9/h33-35,39-41,45-47,54-55,67-71H,11-32,36-38,42-44,48-53,56-66H2,1-10H3
InChIKeyBFASTAOWSSPLGQ-UHFFFAOYSA-N
XLogP22.85
TPSA198.84 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds64
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001538.16
LogP ≤ 522.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione?
The IUPAC name of 13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione (CID 122449005) is 13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione.
What is the SMILES notation for 13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione?
The canonical SMILES for 13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione is CCCCCCCOc1cc(C(=O)CCCCCC(=O)C(CCCCC(=O)c2cccc(C)c2C)(CCCCC(=O)c2cccc(C)c2C)CCCCC(=O)c2cccc(C)c2C)cc(OCCCCCOC)c1OCCCCCC(=O)CCCOCCCC(=O)Cc1ccc2cc(C(=O)CCCN(CC)CC)cnc2c1.
What is the InChIKey of 13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione?
The InChIKey is BFASTAOWSSPLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H136N2O13/c1-11-14-15-16-30-63-110-93-69-80(70-94(111-64-32-19-29-60-108-10)96(93)112-65-31-18-20-42-82(100)43-37-61-109-62-38-44-83(101)66-78-54-55-79-68-81(71-98-87(79)67-78)89(103)52-36-59-99(12-2)13-3)88(102)48-21-17-22-53-95(107)97(56-26-23-49-90(104)84-45-33-39-72(4)75(84)7,57-27-24-50-91(105)85-46-34-40-73(5)76(85)8)58-28-25-51-92(106)86-47-35-41-74(6)77(86)9/h33-35,39-41,45-47,54-55,67-71H,11-32,36-38,42-44,48-53,56-66H2,1-10H3.
What are the key properties of 13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione?
13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione has a molecular weight of 1538.16 g/mol, XLogP of 22.85, 64 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-3-heptoxy-5-(5-methoxypentoxy)phenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione is sourced from PubChem (CID 122449005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).