2-[[5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]phenyl]diazenyl]-3-cyano-6-(2-hydroxyethylamino)-4-methyl-2-pyridinyl]amino]ethyl hypoiodite

C25H36IN7O6S — CID 89363747

IUPAC2-[[5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]phenyl]diazenyl]-3-cyano-6-(2-hydroxyethylamino)-4-methyl-2-pyridinyl]amino]ethyl hypoiodite
SMILESCc1c(C#N)c(NCCOI)nc(NCCO)c1/N=N/c1ccc(S(=O)(=O)CCN(CC(C)O)CC(C)O)cc1
InChIInChI=1S/C25H36IN7O6S/c1-17(35)15-33(16-18(2)36)10-13-40(37,38)21-6-4-20(5-7-21)31-32-23-19(3)22(14-27)24(29-9-12-39-26)30-25(23)28-8-11-34/h4-7,17-18,34-36H,8-13,15-16H2,1-3H3,(H2,28,29,30)/b32-31+
InChIKeySRLBXWYNTRZNPA-QNEJGDQOSA-N
MW689.58 g/mol
LogP2.70
Rot. Bonds17

About 2-[[5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]phenyl]diazenyl]-3-cyano-6-(2-hydroxyethylamino)-4-methyl-2-pyridinyl]amino]ethyl hypoiodite

2-[[5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]phenyl]diazenyl]-3-cyano-6-(2-hydroxyethylamino)-4-methyl-2-pyridinyl]amino]ethyl hypoiodite (PubChem CID 89363747) has the molecular formula C25H36IN7O6S and a molecular weight of 689.58 g/mol. Its IUPAC name is 2-[[5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]phenyl]diazenyl]-3-cyano-6-(2-hydroxyethylamino)-4-methyl-2-pyridinyl]amino]ethyl hypoiodite.

Molecular Properties

Compound Name2-[[5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]phenyl]diazenyl]-3-cyano-6-(2-hydroxyethylamino)-4-methyl-2-pyridinyl]amino]ethyl hypoiodite
PubChem CID89363747
Molecular FormulaC25H36IN7O6S
Molecular Weight689.58 g/mol
Exact Mass689.15
IUPAC Name2-[[5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]phenyl]diazenyl]-3-cyano-6-(2-hydroxyethylamino)-4-methyl-2-pyridinyl]amino]ethyl hypoiodite
SMILESCc1c(C#N)c(NCCOI)nc(NCCO)c1/N=N/c1ccc(S(=O)(=O)CCN(CC(C)O)CC(C)O)cc1
InChIInChI=1S/C25H36IN7O6S/c1-17(35)15-33(16-18(2)36)10-13-40(37,38)21-6-4-20(5-7-21)31-32-23-19(3)22(14-27)24(29-9-12-39-26)30-25(23)28-8-11-34/h4-7,17-18,34-36H,8-13,15-16H2,1-3H3,(H2,28,29,30)/b32-31+
InChIKeySRLBXWYNTRZNPA-QNEJGDQOSA-N
XLogP2.70
TPSA192.76 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.58
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-anilino-5-[[6-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]naphthalen-2-yl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
CID 58231805
6-anilino-2-[2-(2-hydroxyethoxy)ethylamino]-5-[[4-[2-[2-hydroxyethyl(propan-2-yl)amino]ethylsulfonyl]phenyl]diazenyl]-4-methylpyridine-3-carbonitrile
CID 58231811
2-anilino-5-[[4-[2-[butan-2-yl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-6-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
CID 58231815
2-[2-[4-[[5-cyano-2,6-bis[2-(8-hydroxy-2-methyl-3-oxooctan-2-yl)oxyethylamino]-4-methyl-3-pyridinyl]diazenyl]phenyl]sulfonylethyl-methylamino]ethyl 6-hydroxyhexanoate
CID 153224648
6-anilino-5-[[4-[2-[tert-butyl(2-hydroxyethyl)amino]ethylsulfonyl]phenyl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
CID 58231790
1-[2-[4-[[5-ethynyl-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-methoxy-2-methylphenyl]sulfonylethyl-(2-hydroxypropyl)amino]propan-2-ol
CID 89196606
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
2-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methyl-3-pyridinyl]diazenyl]-3-sulfophenyl]sulfonylbenzenesulfonic acid
CID 88555127
2-[[5-cyano-6-[2-(4-ethenylsulfonylphenyl)ethylamino]-4-methyl-2-(2-sulfooxyethylamino)-3-pyridinyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 59847249
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
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
2-[[5-cyano-6-[2-(2-hydroxyethylsulfinyl)ethylamino]-2-(3-methoxypropylamino)-4-methyl-3-pyridinyl]diazenyl]-5-[(4-sulfinophenyl)diazenyl]benzenesulfonic acid
CID 143390706

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]phenyl]diazenyl]-3-cyano-6-(2-hydroxyethylamino)-4-methyl-2-pyridinyl]amino]ethyl hypoiodite?
The IUPAC name of 2-[[5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]phenyl]diazenyl]-3-cyano-6-(2-hydroxyethylamino)-4-methyl-2-pyridinyl]amino]ethyl hypoiodite (CID 89363747) is 2-[[5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]phenyl]diazenyl]-3-cyano-6-(2-hydroxyethylamino)-4-methyl-2-pyridinyl]amino]ethyl hypoiodite.
What is the SMILES notation for 2-[[5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]phenyl]diazenyl]-3-cyano-6-(2-hydroxyethylamino)-4-methyl-2-pyridinyl]amino]ethyl hypoiodite?
The canonical SMILES for 2-[[5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]phenyl]diazenyl]-3-cyano-6-(2-hydroxyethylamino)-4-methyl-2-pyridinyl]amino]ethyl hypoiodite is Cc1c(C#N)c(NCCOI)nc(NCCO)c1/N=N/c1ccc(S(=O)(=O)CCN(CC(C)O)CC(C)O)cc1.
What is the InChIKey of 2-[[5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]phenyl]diazenyl]-3-cyano-6-(2-hydroxyethylamino)-4-methyl-2-pyridinyl]amino]ethyl hypoiodite?
The InChIKey is SRLBXWYNTRZNPA-QNEJGDQOSA-N. The full InChI is InChI=1S/C25H36IN7O6S/c1-17(35)15-33(16-18(2)36)10-13-40(37,38)21-6-4-20(5-7-21)31-32-23-19(3)22(14-27)24(29-9-12-39-26)30-25(23)28-8-11-34/h4-7,17-18,34-36H,8-13,15-16H2,1-3H3,(H2,28,29,30)/b32-31+.
What are the key properties of 2-[[5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]phenyl]diazenyl]-3-cyano-6-(2-hydroxyethylamino)-4-methyl-2-pyridinyl]amino]ethyl hypoiodite?
2-[[5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]phenyl]diazenyl]-3-cyano-6-(2-hydroxyethylamino)-4-methyl-2-pyridinyl]amino]ethyl hypoiodite has a molecular weight of 689.58 g/mol, XLogP of 2.70, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]phenyl]diazenyl]-3-cyano-6-(2-hydroxyethylamino)-4-methyl-2-pyridinyl]amino]ethyl hypoiodite is sourced from PubChem (CID 89363747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).