trisodium;5-amino-3-[(3-nitrophenyl)diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate

C24H17N6Na3O15S4 — CID 170853937

About trisodium;5-amino-3-[(3-nitrophenyl)diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate

trisodium;5-amino-3-[(3-nitrophenyl)diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate (PubChem CID 170853937) has the molecular formula C24H17N6Na3O15S4 and a molecular weight of 826.66 g/mol. Its IUPAC name is trisodium;5-amino-3-[(3-nitrophenyl)diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: trisodium;5-amino-3-[(3-nitrophenyl)diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
• PubChem CID: 170853937
• Molecular Formula: C24H17N6Na3O15S4
• Molecular Weight: 826.66 g/mol
• Exact Mass: 825.93
• IUPAC Name: trisodium;5-amino-3-[(3-nitrophenyl)diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
• SMILES: Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3cccc([N+](=O)[O-])c3)c([O-])c12.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C24H20N6O15S4.3Na/c25-21-20-13(11-19(48(39,40)41)23(24(20)31)29-27-15-2-1-3-16(12-15)30(32)33)10-18(47(36,37)38)22(21)28-26-14-4-6-17(7-5-14)46(34,35)9-8-45-49(42,43)44;;;/h1-7,10-12,31H,8-9,25H2,(H,36,37,38)(H,39,40,41)(H,42,43,44);;;/q;3*+1/p-3/b28-26+,29-27+
• InChIKey: YHKLWQHDJXDADF-FWGDKLNOSA-K
• XLogP: -6.35
• TPSA: 353.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.66
LogP ≤ 5	-6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;5-amino-3-[(3-nitrophenyl)diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?

The IUPAC name of trisodium;5-amino-3-[(3-nitrophenyl)diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate (CID 170853937) is trisodium;5-amino-3-[(3-nitrophenyl)diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate.

What is the SMILES notation for trisodium;5-amino-3-[(3-nitrophenyl)diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?

The canonical SMILES for trisodium;5-amino-3-[(3-nitrophenyl)diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate is Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3cccc([N+](=O)[O-])c3)c([O-])c12.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;5-amino-3-[(3-nitrophenyl)diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?

The InChIKey is YHKLWQHDJXDADF-FWGDKLNOSA-K. The full InChI is InChI=1S/C24H20N6O15S4.3Na/c25-21-20-13(11-19(48(39,40)41)23(24(20)31)29-27-15-2-1-3-16(12-15)30(32)33)10-18(47(36,37)38)22(21)28-26-14-4-6-17(7-5-14)46(34,35)9-8-45-49(42,43)44;;;/h1-7,10-12,31H,8-9,25H2,(H,36,37,38)(H,39,40,41)(H,42,43,44);;;/q;3*+1/p-3/b28-26+,29-27+;;;.

What are the key properties of trisodium;5-amino-3-[(3-nitrophenyl)diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate?

trisodium;5-amino-3-[(3-nitrophenyl)diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 826.66 g/mol, XLogP of -6.35, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;5-amino-3-[(3-nitrophenyl)diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 170853937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).