trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane

C30H30N7Na3O16S5 — CID 159130918

About trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane

trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane (PubChem CID 159130918) has the molecular formula C30H30N7Na3O16S5 and a molecular weight of 973.91 g/mol. Its IUPAC name is trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane.

Molecular Properties

• Compound Name: trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane
• PubChem CID: 159130918
• Molecular Formula: C30H30N7Na3O16S5
• Molecular Weight: 973.91 g/mol
• Exact Mass: 973.00
• IUPAC Name: trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane
• SMILES: C.Nc1c(/N=N/c2cccc(C(=O)Nc3cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c3)c2)cc(S(=O)(=O)[O-])c(N)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C29H29N7O16S5.CH4.3Na/c30-26-24(17-25(55(42,43)44)27(31)28(26)36-33-19-7-9-22(10-8-19)53(38,39)13-11-51-56(45,46)47)35-34-21-5-1-3-18(15-21)29(37)32-20-4-2-6-23(16-20)54(40,41)14-12-52-57(48,49)50;;;;/h1-10,15-17H,11-14,30-31H2,(H,32,37)(H,42,43,44)(H,45,46,47)(H,48,49,50);1H4;;;/q;;3*+1/p-3/b35-34+,36-33+
• InChIKey: KGWNQUJSDMPLGL-UEVANFECSA-K
• XLogP: -6.01
• TPSA: 388.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.91
LogP ≤ 5	-6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane?

The IUPAC name of trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane (CID 159130918) is trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane.

What is the SMILES notation for trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane?

The canonical SMILES for trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane is C.Nc1c(/N=N/c2cccc(C(=O)Nc3cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c3)c2)cc(S(=O)(=O)[O-])c(N)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane?

The InChIKey is KGWNQUJSDMPLGL-UEVANFECSA-K. The full InChI is InChI=1S/C29H29N7O16S5.CH4.3Na/c30-26-24(17-25(55(42,43)44)27(31)28(26)36-33-19-7-9-22(10-8-19)53(38,39)13-11-51-56(45,46)47)35-34-21-5-1-3-18(15-21)29(37)32-20-4-2-6-23(16-20)54(40,41)14-12-52-57(48,49)50;;;;/h1-10,15-17H,11-14,30-31H2,(H,32,37)(H,42,43,44)(H,45,46,47)(H,48,49,50);1H4;;;/q;;3*+1/p-3/b35-34+,36-33+;;;;.

What are the key properties of trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane?

trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane has a molecular weight of 973.91 g/mol, XLogP of -6.01, 17 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;2,4-diamino-5-[[3-[[3-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonate;methane is sourced from PubChem (CID 159130918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).