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

C33H45N7O7S — CID 143434350

IUPAC2-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfinyl]-2,5-dimethoxyphenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
SMILESCOc1cc(S(=O)CCN(CC(C)O)CC(C)O)c(OC)cc1/N=N/c1c(NCCOCCO)nc(Nc2ccccc2)c(C#N)c1C
InChIInChI=1S/C33H45N7O7S/c1-22(42)20-40(21-23(2)43)12-16-48(44)30-18-28(45-4)27(17-29(30)46-5)38-39-31-24(3)26(19-34)32(36-25-9-7-6-8-10-25)37-33(31)35-11-14-47-15-13-41/h6-10,17-18,22-23,41-43H,11-16,20-21H2,1-5H3,(H2,35,36,37)/b39-38+
InChIKeyJZTQJRIJRRRFGF-YMZYAJTMSA-N
MW683.83 g/mol
LogP4.03
Rot. Bonds20

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

2-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfinyl]-2,5-dimethoxyphenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile (PubChem CID 143434350) has the molecular formula C33H45N7O7S and a molecular weight of 683.83 g/mol. Its IUPAC name is 2-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfinyl]-2,5-dimethoxyphenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfinyl]-2,5-dimethoxyphenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
PubChem CID143434350
Molecular FormulaC33H45N7O7S
Molecular Weight683.83 g/mol
Exact Mass683.31
IUPAC Name2-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfinyl]-2,5-dimethoxyphenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
SMILESCOc1cc(S(=O)CCN(CC(C)O)CC(C)O)c(OC)cc1/N=N/c1c(NCCOCCO)nc(Nc2ccccc2)c(C#N)c1C
InChIInChI=1S/C33H45N7O7S/c1-22(42)20-40(21-23(2)43)12-16-48(44)30-18-28(45-4)27(17-29(30)46-5)38-39-31-24(3)26(19-34)32(36-25-9-7-6-8-10-25)37-33(31)35-11-14-47-15-13-41/h6-10,17-18,22-23,41-43H,11-16,20-21H2,1-5H3,(H2,35,36,37)/b39-38+
InChIKeyJZTQJRIJRRRFGF-YMZYAJTMSA-N
XLogP4.03
TPSA194.15 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.83
LogP ≤ 54.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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 2-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfinyl]-2,5-dimethoxyphenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 2-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfinyl]-2,5-dimethoxyphenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile (CID 143434350) is 2-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfinyl]-2,5-dimethoxyphenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfinyl]-2,5-dimethoxyphenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfinyl]-2,5-dimethoxyphenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile is COc1cc(S(=O)CCN(CC(C)O)CC(C)O)c(OC)cc1/N=N/c1c(NCCOCCO)nc(Nc2ccccc2)c(C#N)c1C.
What is the InChIKey of 2-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfinyl]-2,5-dimethoxyphenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?
The InChIKey is JZTQJRIJRRRFGF-YMZYAJTMSA-N. The full InChI is InChI=1S/C33H45N7O7S/c1-22(42)20-40(21-23(2)43)12-16-48(44)30-18-28(45-4)27(17-29(30)46-5)38-39-31-24(3)26(19-34)32(36-25-9-7-6-8-10-25)37-33(31)35-11-14-47-15-13-41/h6-10,17-18,22-23,41-43H,11-16,20-21H2,1-5H3,(H2,35,36,37)/b39-38+.
What are the key properties of 2-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfinyl]-2,5-dimethoxyphenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?
2-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfinyl]-2,5-dimethoxyphenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile has a molecular weight of 683.83 g/mol, XLogP of 4.03, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfinyl]-2,5-dimethoxyphenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 143434350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).