octadecyl 2-[[1-[2-[bis[2-[3-cyano-2-hydroxy-4-methyl-5-[(2-octadecoxycarbonylphenyl)diazenyl]-6-oxo-1-pyridinyl]ethyl]amino]ethyl]-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoate

C102H147N13O12 — CID 135985587

About octadecyl 2-[[1-[2-[bis[2-[3-cyano-2-hydroxy-4-methyl-5-[(2-octadecoxycarbonylphenyl)diazenyl]-6-oxo-1-pyridinyl]ethyl]amino]ethyl]-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoate

octadecyl 2-[[1-[2-[bis[2-[3-cyano-2-hydroxy-4-methyl-5-[(2-octadecoxycarbonylphenyl)diazenyl]-6-oxo-1-pyridinyl]ethyl]amino]ethyl]-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoate (PubChem CID 135985587) has the molecular formula C102H147N13O12 and a molecular weight of 1747.38 g/mol. Its IUPAC name is octadecyl 2-[[1-[2-[bis[2-[3-cyano-2-hydroxy-4-methyl-5-[(2-octadecoxycarbonylphenyl)diazenyl]-6-oxo-1-pyridinyl]ethyl]amino]ethyl]-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoate.

Molecular Properties

• Compound Name: octadecyl 2-[[1-[2-[bis[2-[3-cyano-2-hydroxy-4-methyl-5-[(2-octadecoxycarbonylphenyl)diazenyl]-6-oxo-1-pyridinyl]ethyl]amino]ethyl]-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoate
• PubChem CID: 135985587
• Molecular Formula: C102H147N13O12
• Molecular Weight: 1747.38 g/mol
• Exact Mass: 1746.13
• IUPAC Name: octadecyl 2-[[1-[2-[bis[2-[3-cyano-2-hydroxy-4-methyl-5-[(2-octadecoxycarbonylphenyl)diazenyl]-6-oxo-1-pyridinyl]ethyl]amino]ethyl]-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoate
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1/N=N/c1c(C)c(C#N)c(O)n(CCN(CCn2c(O)c(C#N)c(C)c(/N=N/c3ccccc3C(=O)OCCCCCCCCCCCCCCCCCC)c2=O)CCn2c(O)c(C#N)c(C)c(/N=N/c3ccccc3C(=O)OCCCCCCCCCCCCCCCCCC)c2=O)c1=O
• InChI: InChI=1S/C102H147N13O12/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58-73-125-100(122)82-61-52-55-64-88(82)106-109-91-79(4)85(76-103)94(116)113(97(91)119)70-67-112(68-71-114-95(117)86(77-104)80(5)92(98(114)120)110-107-89-65-56-53-62-83(89)101(123)126-74-59-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)69-72-115-96(118)87(78-105)81(6)93(99(115)121)111-108-90-66-57-54-63-84(90)102(124)127-75-60-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3/h52-57,61-66,116-118H,7-51,58-60,67-75H2,1-6H3/b109-106+,110-107+,111-108+
• InChIKey: BJLGUVYDRDNWEM-HYFQQHAQSA-N
• XLogP: 27.03
• TPSA: 354.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 69
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1747.38
LogP ≤ 5	27.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-[[1-[2-[bis[2-[3-cyano-2-hydroxy-4-methyl-5-[(2-octadecoxycarbonylphenyl)diazenyl]-6-oxo-1-pyridinyl]ethyl]amino]ethyl]-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoate?

The IUPAC name of octadecyl 2-[[1-[2-[bis[2-[3-cyano-2-hydroxy-4-methyl-5-[(2-octadecoxycarbonylphenyl)diazenyl]-6-oxo-1-pyridinyl]ethyl]amino]ethyl]-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoate (CID 135985587) is octadecyl 2-[[1-[2-[bis[2-[3-cyano-2-hydroxy-4-methyl-5-[(2-octadecoxycarbonylphenyl)diazenyl]-6-oxo-1-pyridinyl]ethyl]amino]ethyl]-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoate.

What is the SMILES notation for octadecyl 2-[[1-[2-[bis[2-[3-cyano-2-hydroxy-4-methyl-5-[(2-octadecoxycarbonylphenyl)diazenyl]-6-oxo-1-pyridinyl]ethyl]amino]ethyl]-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoate?

The canonical SMILES for octadecyl 2-[[1-[2-[bis[2-[3-cyano-2-hydroxy-4-methyl-5-[(2-octadecoxycarbonylphenyl)diazenyl]-6-oxo-1-pyridinyl]ethyl]amino]ethyl]-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoate is CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1/N=N/c1c(C)c(C#N)c(O)n(CCN(CCn2c(O)c(C#N)c(C)c(/N=N/c3ccccc3C(=O)OCCCCCCCCCCCCCCCCCC)c2=O)CCn2c(O)c(C#N)c(C)c(/N=N/c3ccccc3C(=O)OCCCCCCCCCCCCCCCCCC)c2=O)c1=O.

What is the InChIKey of octadecyl 2-[[1-[2-[bis[2-[3-cyano-2-hydroxy-4-methyl-5-[(2-octadecoxycarbonylphenyl)diazenyl]-6-oxo-1-pyridinyl]ethyl]amino]ethyl]-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoate?

The InChIKey is BJLGUVYDRDNWEM-HYFQQHAQSA-N. The full InChI is InChI=1S/C102H147N13O12/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58-73-125-100(122)82-61-52-55-64-88(82)106-109-91-79(4)85(76-103)94(116)113(97(91)119)70-67-112(68-71-114-95(117)86(77-104)80(5)92(98(114)120)110-107-89-65-56-53-62-83(89)101(123)126-74-59-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)69-72-115-96(118)87(78-105)81(6)93(99(115)121)111-108-90-66-57-54-63-84(90)102(124)127-75-60-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3/h52-57,61-66,116-118H,7-51,58-60,67-75H2,1-6H3/b109-106+,110-107+,111-108+.

What are the key properties of octadecyl 2-[[1-[2-[bis[2-[3-cyano-2-hydroxy-4-methyl-5-[(2-octadecoxycarbonylphenyl)diazenyl]-6-oxo-1-pyridinyl]ethyl]amino]ethyl]-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoate?

octadecyl 2-[[1-[2-[bis[2-[3-cyano-2-hydroxy-4-methyl-5-[(2-octadecoxycarbonylphenyl)diazenyl]-6-oxo-1-pyridinyl]ethyl]amino]ethyl]-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoate has a molecular weight of 1747.38 g/mol, XLogP of 27.03, 69 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for octadecyl 2-[[1-[2-[bis[2-[3-cyano-2-hydroxy-4-methyl-5-[(2-octadecoxycarbonylphenyl)diazenyl]-6-oxo-1-pyridinyl]ethyl]amino]ethyl]-5-cyano-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]benzoate is sourced from PubChem (CID 135985587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).