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

C122H168N4O16 — CID 122449008

IUPAC13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione
SMILESCCCCCCCOc1c(OCCCCCC(=O)CCCOCCCC(=O)Cc2ccc3cc(C(=O)CCCN(CC)CC)cnc3c2)cc(C(=O)CCCCCC(=O)C(CCCCC(=O)c2cccc(C)c2C)(CCCCC(=O)c2cccc(C)c2C)CCCCC(=O)c2cccc(C)c2C)cc1OCCCCCC(=O)CCCOCCCC(=O)Cc1ccc2cc(C(=O)CCCN(CC)CC)cnc2c1
InChIInChI=1S/C122H168N4O16/c1-12-17-18-19-33-79-142-121-118(140-77-34-21-23-48-103(127)50-41-73-138-75-43-52-105(129)80-96-64-66-98-84-101(88-123-110(98)82-96)113(132)61-39-71-125(13-2)14-3)86-100(87-119(121)141-78-35-22-24-49-104(128)51-42-74-139-76-44-53-106(130)81-97-65-67-99-85-102(89-124-111(99)83-97)114(133)62-40-72-126(15-4)16-5)112(131)57-25-20-26-63-120(137)122(68-30-27-58-115(134)107-54-36-45-90(6)93(107)9,69-31-28-59-116(135)108-55-37-46-91(7)94(108)10)70-32-29-60-117(136)109-56-38-47-92(8)95(109)11/h36-38,45-47,54-56,64-67,82-89H,12-35,39-44,48-53,57-63,68-81H2,1-11H3
InChIKeyYJXIEYZIQQKPDM-UHFFFAOYSA-N
MW1946.70 g/mol
LogP27.40
Rot. Bonds81

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

13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione (PubChem CID 122449008) has the molecular formula C122H168N4O16 and a molecular weight of 1946.70 g/mol. Its IUPAC name is 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione.

Molecular Properties

Compound Name13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione
PubChem CID122449008
Molecular FormulaC122H168N4O16
Molecular Weight1946.70 g/mol
Exact Mass1945.25
IUPAC Name13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione
SMILESCCCCCCCOc1c(OCCCCCC(=O)CCCOCCCC(=O)Cc2ccc3cc(C(=O)CCCN(CC)CC)cnc3c2)cc(C(=O)CCCCCC(=O)C(CCCCC(=O)c2cccc(C)c2C)(CCCCC(=O)c2cccc(C)c2C)CCCCC(=O)c2cccc(C)c2C)cc1OCCCCCC(=O)CCCOCCCC(=O)Cc1ccc2cc(C(=O)CCCN(CC)CC)cnc2c1
InChIInChI=1S/C122H168N4O16/c1-12-17-18-19-33-79-142-121-118(140-77-34-21-23-48-103(127)50-41-73-138-75-43-52-105(129)80-96-64-66-98-84-101(88-123-110(98)82-96)113(132)61-39-71-125(13-2)14-3)86-100(87-119(121)141-78-35-22-24-49-104(128)51-42-74-139-76-44-53-106(130)81-97-65-67-99-85-102(89-124-111(99)83-97)114(133)62-40-72-126(15-4)16-5)112(131)57-25-20-26-63-120(137)122(68-30-27-58-115(134)107-54-36-45-90(6)93(107)9,69-31-28-59-116(135)108-55-37-46-91(7)94(108)10)70-32-29-60-117(136)109-56-38-47-92(8)95(109)11/h36-38,45-47,54-56,64-67,82-89H,12-35,39-44,48-53,57-63,68-81H2,1-11H3
InChIKeyYJXIEYZIQQKPDM-UHFFFAOYSA-N
XLogP27.40
TPSA266.18 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds81
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001946.70
LogP ≤ 527.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-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-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione?
The IUPAC name of 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione (CID 122449008) is 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-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-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione?
The canonical SMILES for 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione is CCCCCCCOc1c(OCCCCCC(=O)CCCOCCCC(=O)Cc2ccc3cc(C(=O)CCCN(CC)CC)cnc3c2)cc(C(=O)CCCCCC(=O)C(CCCCC(=O)c2cccc(C)c2C)(CCCCC(=O)c2cccc(C)c2C)CCCCC(=O)c2cccc(C)c2C)cc1OCCCCCC(=O)CCCOCCCC(=O)Cc1ccc2cc(C(=O)CCCN(CC)CC)cnc2c1.
What is the InChIKey of 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione?
The InChIKey is YJXIEYZIQQKPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H168N4O16/c1-12-17-18-19-33-79-142-121-118(140-77-34-21-23-48-103(127)50-41-73-138-75-43-52-105(129)80-96-64-66-98-84-101(88-123-110(98)82-96)113(132)61-39-71-125(13-2)14-3)86-100(87-119(121)141-78-35-22-24-49-104(128)51-42-74-139-76-44-53-106(130)81-97-65-67-99-85-102(89-124-111(99)83-97)114(133)62-40-72-126(15-4)16-5)112(131)57-25-20-26-63-120(137)122(68-30-27-58-115(134)107-54-36-45-90(6)93(107)9,69-31-28-59-116(135)108-55-37-46-91(7)94(108)10)70-32-29-60-117(136)109-56-38-47-92(8)95(109)11/h36-38,45-47,54-56,64-67,82-89H,12-35,39-44,48-53,57-63,68-81H2,1-11H3.
What are the key properties of 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione?
13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione has a molecular weight of 1946.70 g/mol, XLogP of 27.40, 81 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3,5-bis[9-[5-[3-[4-(diethylamino)butanoyl]quinolin-7-yl]-4-oxopentoxy]-6-oxononoxy]-4-heptoxyphenyl]-1-(2,3-dimethylphenyl)-6,6-bis[5-(2,3-dimethylphenyl)-5-oxopentyl]tridecane-1,7,13-trione is sourced from PubChem (CID 122449008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).