6-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]-5-ethyl-2-methoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile

C34H47N7O7S — CID 89196641

IUPAC6-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]-5-ethyl-2-methoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
SMILESCCc1cc(/N=N/c2c(Nc3ccccc3)nc(NCCOCCO)c(C#N)c2C)c(OC)cc1S(=O)(=O)CCN(CC(C)O)CC(C)O
InChIInChI=1S/C34H47N7O7S/c1-6-26-18-29(30(47-5)19-31(26)49(45,46)17-13-41(21-23(2)43)22-24(3)44)39-40-32-25(4)28(20-35)33(36-12-15-48-16-14-42)38-34(32)37-27-10-8-7-9-11-27/h7-11,18-19,23-24,42-44H,6,12-17,21-22H2,1-5H3,(H2,36,37,38)/b40-39+
InChIKeyBLXWAGPWGHBRCE-XQQUEIPISA-N
MW697.86 g/mol
LogP4.25
Rot. Bonds20

About 6-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]-5-ethyl-2-methoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile

6-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]-5-ethyl-2-methoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile (PubChem CID 89196641) has the molecular formula C34H47N7O7S and a molecular weight of 697.86 g/mol. Its IUPAC name is 6-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]-5-ethyl-2-methoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]-5-ethyl-2-methoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
PubChem CID89196641
Molecular FormulaC34H47N7O7S
Molecular Weight697.86 g/mol
Exact Mass697.33
IUPAC Name6-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]-5-ethyl-2-methoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
SMILESCCc1cc(/N=N/c2c(Nc3ccccc3)nc(NCCOCCO)c(C#N)c2C)c(OC)cc1S(=O)(=O)CCN(CC(C)O)CC(C)O
InChIInChI=1S/C34H47N7O7S/c1-6-26-18-29(30(47-5)19-31(26)49(45,46)17-13-41(21-23(2)43)22-24(3)44)39-40-32-25(4)28(20-35)33(36-12-15-48-16-14-42)38-34(32)37-27-10-8-7-9-11-27/h7-11,18-19,23-24,42-44H,6,12-17,21-22H2,1-5H3,(H2,36,37,38)/b40-39+
InChIKeyBLXWAGPWGHBRCE-XQQUEIPISA-N
XLogP4.25
TPSA201.99 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.86
LogP ≤ 54.25
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 6-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]-5-ethyl-2-methoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]-5-ethyl-2-methoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile (CID 89196641) is 6-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]-5-ethyl-2-methoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]-5-ethyl-2-methoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]-5-ethyl-2-methoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile is CCc1cc(/N=N/c2c(Nc3ccccc3)nc(NCCOCCO)c(C#N)c2C)c(OC)cc1S(=O)(=O)CCN(CC(C)O)CC(C)O.
What is the InChIKey of 6-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]-5-ethyl-2-methoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?
The InChIKey is BLXWAGPWGHBRCE-XQQUEIPISA-N. The full InChI is InChI=1S/C34H47N7O7S/c1-6-26-18-29(30(47-5)19-31(26)49(45,46)17-13-41(21-23(2)43)22-24(3)44)39-40-32-25(4)28(20-35)33(36-12-15-48-16-14-42)38-34(32)37-27-10-8-7-9-11-27/h7-11,18-19,23-24,42-44H,6,12-17,21-22H2,1-5H3,(H2,36,37,38)/b40-39+.
What are the key properties of 6-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]-5-ethyl-2-methoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?
6-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]-5-ethyl-2-methoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile has a molecular weight of 697.86 g/mol, XLogP of 4.25, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]-5-ethyl-2-methoxyphenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 89196641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).