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

C35H43N7O6S — CID 58231805

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

6-anilino-5-[[6-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]naphthalen-2-yl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile (PubChem CID 58231805) has the molecular formula C35H43N7O6S and a molecular weight of 689.84 g/mol. Its IUPAC name is 6-anilino-5-[[6-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]naphthalen-2-yl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-anilino-5-[[6-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]naphthalen-2-yl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
• PubChem CID: 58231805
• Molecular Formula: C35H43N7O6S
• Molecular Weight: 689.84 g/mol
• Exact Mass: 689.30
• IUPAC Name: 6-anilino-5-[[6-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]naphthalen-2-yl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile
• SMILES: Cc1c(C#N)c(NCCOCCO)nc(Nc2ccccc2)c1/N=N/c1ccc2cc(S(=O)(=O)CCN(CC(C)O)CC(C)O)ccc2c1
• InChI: InChI=1S/C35H43N7O6S/c1-24(44)22-42(23-25(2)45)14-18-49(46,47)31-12-10-27-19-30(11-9-28(27)20-31)40-41-33-26(3)32(21-36)34(37-13-16-48-17-15-43)39-35(33)38-29-7-5-4-6-8-29/h4-12,19-20,24-25,43-45H,13-18,22-23H2,1-3H3,(H2,37,38,39)/b41-40+
• InChIKey: QOZVRMTXNYOJEV-CDJCAARLSA-N
• XLogP: 4.83
• TPSA: 192.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.84
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of 6-anilino-5-[[6-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]naphthalen-2-yl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?

The IUPAC name of 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) is 6-anilino-5-[[6-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]naphthalen-2-yl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile.

What is the SMILES notation for 6-anilino-5-[[6-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]naphthalen-2-yl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?

The canonical SMILES for 6-anilino-5-[[6-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]naphthalen-2-yl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile is Cc1c(C#N)c(NCCOCCO)nc(Nc2ccccc2)c1/N=N/c1ccc2cc(S(=O)(=O)CCN(CC(C)O)CC(C)O)ccc2c1.

What is the InChIKey of 6-anilino-5-[[6-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]naphthalen-2-yl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?

The InChIKey is QOZVRMTXNYOJEV-CDJCAARLSA-N. The full InChI is InChI=1S/C35H43N7O6S/c1-24(44)22-42(23-25(2)45)14-18-49(46,47)31-12-10-27-19-30(11-9-28(27)20-31)40-41-33-26(3)32(21-36)34(37-13-16-48-17-15-43)39-35(33)38-29-7-5-4-6-8-29/h4-12,19-20,24-25,43-45H,13-18,22-23H2,1-3H3,(H2,37,38,39)/b41-40+.

What are the key properties of 6-anilino-5-[[6-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]naphthalen-2-yl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile?

6-anilino-5-[[6-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]naphthalen-2-yl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile has a molecular weight of 689.84 g/mol, XLogP of 4.83, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-anilino-5-[[6-[2-[bis(2-hydroxypropyl)amino]ethylsulfonyl]naphthalen-2-yl]diazenyl]-2-[2-(2-hydroxyethoxy)ethylamino]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 58231805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).