6-[2-(diethylamino)ethylsulfonylmethylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

C24H30N4O10S3 — CID 136735874

About 6-[2-(diethylamino)ethylsulfonylmethylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

6-[2-(diethylamino)ethylsulfonylmethylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136735874) has the molecular formula C24H30N4O10S3 and a molecular weight of 630.72 g/mol. Its IUPAC name is 6-[2-(diethylamino)ethylsulfonylmethylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 6-[2-(diethylamino)ethylsulfonylmethylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 136735874
• Molecular Formula: C24H30N4O10S3
• Molecular Weight: 630.72 g/mol
• Exact Mass: 630.11
• IUPAC Name: 6-[2-(diethylamino)ethylsulfonylmethylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: CCN(CC)CCS(=O)(=O)CNc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(OC)cc3S(=O)(=O)O)c(O)c2c1
• InChI: InChI=1S/C24H30N4O10S3/c1-4-28(5-2)10-11-39(30,31)15-25-17-7-6-16-12-22(41(35,36)37)23(24(29)19(16)13-17)27-26-20-9-8-18(38-3)14-21(20)40(32,33)34/h6-9,12-14,25,29H,4-5,10-11,15H2,1-3H3,(H,32,33,34)(H,35,36,37)/b27-26+
• InChIKey: VCPZWHXQZQOMDK-CYYJNZCTSA-N
• XLogP: 3.59
• TPSA: 212.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(diethylamino)ethylsulfonylmethylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 6-[2-(diethylamino)ethylsulfonylmethylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 136735874) is 6-[2-(diethylamino)ethylsulfonylmethylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 6-[2-(diethylamino)ethylsulfonylmethylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 6-[2-(diethylamino)ethylsulfonylmethylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is CCN(CC)CCS(=O)(=O)CNc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(OC)cc3S(=O)(=O)O)c(O)c2c1.

What is the InChIKey of 6-[2-(diethylamino)ethylsulfonylmethylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is VCPZWHXQZQOMDK-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H30N4O10S3/c1-4-28(5-2)10-11-39(30,31)15-25-17-7-6-16-12-22(41(35,36)37)23(24(29)19(16)13-17)27-26-20-9-8-18(38-3)14-21(20)40(32,33)34/h6-9,12-14,25,29H,4-5,10-11,15H2,1-3H3,(H,32,33,34)(H,35,36,37)/b27-26+.

What are the key properties of 6-[2-(diethylamino)ethylsulfonylmethylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?

6-[2-(diethylamino)ethylsulfonylmethylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 630.72 g/mol, XLogP of 3.59, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(diethylamino)ethylsulfonylmethylamino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136735874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).