6-anilino-5-[[4-[2-[bis(2-hydroxyethyl)amino]ethylsulfonyl]-2,5-dimethoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile

C31H41N7O8S — CID 58231799

IUPAC6-anilino-5-[[4-[2-[bis(2-hydroxyethyl)amino]ethylsulfonyl]-2,5-dimethoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
SMILESCOc1cc(S(=O)(=O)CCN(CCO)CCO)c(OC)cc1/N=N/c1c(Nc2ccccc2)nc(NCCOCCO)c(C#N)c1C
InChIInChI=1S/C31H41N7O8S/c1-22-24(21-32)30(33-9-16-46-17-15-41)35-31(34-23-7-5-4-6-8-23)29(22)37-36-25-19-27(45-3)28(20-26(25)44-2)47(42,43)18-12-38(10-13-39)11-14-40/h4-8,19-20,39-41H,9-18H2,1-3H3,(H2,33,34,35)/b37-36+
InChIKeyPIRDITQVAROZKS-BSRQYYOTSA-N
MW671.78 g/mol
LogP2.92
Rot. Bonds20

About 6-anilino-5-[[4-[2-[bis(2-hydroxyethyl)amino]ethylsulfonyl]-2,5-dimethoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile

6-anilino-5-[[4-[2-[bis(2-hydroxyethyl)amino]ethylsulfonyl]-2,5-dimethoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile (PubChem CID 58231799) has the molecular formula C31H41N7O8S and a molecular weight of 671.78 g/mol. Its IUPAC name is 6-anilino-5-[[4-[2-[bis(2-hydroxyethyl)amino]ethylsulfonyl]-2,5-dimethoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-anilino-5-[[4-[2-[bis(2-hydroxyethyl)amino]ethylsulfonyl]-2,5-dimethoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
PubChem CID58231799
Molecular FormulaC31H41N7O8S
Molecular Weight671.78 g/mol
Exact Mass671.27
IUPAC Name6-anilino-5-[[4-[2-[bis(2-hydroxyethyl)amino]ethylsulfonyl]-2,5-dimethoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
SMILESCOc1cc(S(=O)(=O)CCN(CCO)CCO)c(OC)cc1/N=N/c1c(Nc2ccccc2)nc(NCCOCCO)c(C#N)c1C
InChIInChI=1S/C31H41N7O8S/c1-22-24(21-32)30(33-9-16-46-17-15-41)35-31(34-23-7-5-4-6-8-23)29(22)37-36-25-19-27(45-3)28(20-26(25)44-2)47(42,43)18-12-38(10-13-39)11-14-40/h4-8,19-20,39-41H,9-18H2,1-3H3,(H2,33,34,35)/b37-36+
InChIKeyPIRDITQVAROZKS-BSRQYYOTSA-N
XLogP2.92
TPSA211.22 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.78
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-anilino-5-[[4-[2-[bis(2-hydroxyethyl)amino]ethylsulfonyl]-2,5-dimethoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-anilino-5-[[4-[2-[bis(2-hydroxyethyl)amino]ethylsulfonyl]-2,5-dimethoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile (CID 58231799) is 6-anilino-5-[[4-[2-[bis(2-hydroxyethyl)amino]ethylsulfonyl]-2,5-dimethoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-anilino-5-[[4-[2-[bis(2-hydroxyethyl)amino]ethylsulfonyl]-2,5-dimethoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-anilino-5-[[4-[2-[bis(2-hydroxyethyl)amino]ethylsulfonyl]-2,5-dimethoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile is COc1cc(S(=O)(=O)CCN(CCO)CCO)c(OC)cc1/N=N/c1c(Nc2ccccc2)nc(NCCOCCO)c(C#N)c1C.
What is the InChIKey of 6-anilino-5-[[4-[2-[bis(2-hydroxyethyl)amino]ethylsulfonyl]-2,5-dimethoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?
The InChIKey is PIRDITQVAROZKS-BSRQYYOTSA-N. The full InChI is InChI=1S/C31H41N7O8S/c1-22-24(21-32)30(33-9-16-46-17-15-41)35-31(34-23-7-5-4-6-8-23)29(22)37-36-25-19-27(45-3)28(20-26(25)44-2)47(42,43)18-12-38(10-13-39)11-14-40/h4-8,19-20,39-41H,9-18H2,1-3H3,(H2,33,34,35)/b37-36+.
What are the key properties of 6-anilino-5-[[4-[2-[bis(2-hydroxyethyl)amino]ethylsulfonyl]-2,5-dimethoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?
6-anilino-5-[[4-[2-[bis(2-hydroxyethyl)amino]ethylsulfonyl]-2,5-dimethoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile has a molecular weight of 671.78 g/mol, XLogP of 2.92, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-5-[[4-[2-[bis(2-hydroxyethyl)amino]ethylsulfonyl]-2,5-dimethoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 58231799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).