tetrasodium;7-[[2-(carbamoylamino)-4-[[4-hydroxy-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate

C28H21N9Na4O17S5 — CID 165363683

About tetrasodium;7-[[2-(carbamoylamino)-4-[[4-hydroxy-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate

tetrasodium;7-[[2-(carbamoylamino)-4-[[4-hydroxy-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate (PubChem CID 165363683) has the molecular formula C28H21N9Na4O17S5 and a molecular weight of 1007.82 g/mol. Its IUPAC name is tetrasodium;7-[[2-(carbamoylamino)-4-[[4-hydroxy-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate.

Molecular Properties

• Compound Name: tetrasodium;7-[[2-(carbamoylamino)-4-[[4-hydroxy-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate
• PubChem CID: 165363683
• Molecular Formula: C28H21N9Na4O17S5
• Molecular Weight: 1007.82 g/mol
• Exact Mass: 1006.92
• IUPAC Name: tetrasodium;7-[[2-(carbamoylamino)-4-[[4-hydroxy-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate
• SMILES: NC(=O)Nc1cc(Nc2nc(O)nc(Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)n2)ccc1/N=N/c1cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C28H25N9O17S5.4Na/c29-25(38)32-21-11-16(31-27-33-26(34-28(39)35-27)30-15-1-4-17(5-2-15)55(40,41)8-7-54-59(51,52)53)3-6-20(21)36-37-22-13-19-14(10-24(22)58(48,49)50)9-18(56(42,43)44)12-23(19)57(45,46)47;;;;/h1-6,9-13H,7-8H2,(H3,29,32,38)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H3,30,31,33,34,35,39);;;;/q;4*+1/p-4/b37-36+
• InChIKey: GVJOALMUPAQCOV-RTBGNPICSA-J
• XLogP: -10.90
• TPSA: 434.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.82
LogP ≤ 5	-10.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;7-[[2-(carbamoylamino)-4-[[4-hydroxy-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate?

The IUPAC name of tetrasodium;7-[[2-(carbamoylamino)-4-[[4-hydroxy-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate (CID 165363683) is tetrasodium;7-[[2-(carbamoylamino)-4-[[4-hydroxy-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate.

What is the SMILES notation for tetrasodium;7-[[2-(carbamoylamino)-4-[[4-hydroxy-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate?

The canonical SMILES for tetrasodium;7-[[2-(carbamoylamino)-4-[[4-hydroxy-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate is NC(=O)Nc1cc(Nc2nc(O)nc(Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)n2)ccc1/N=N/c1cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;7-[[2-(carbamoylamino)-4-[[4-hydroxy-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate?

The InChIKey is GVJOALMUPAQCOV-RTBGNPICSA-J. The full InChI is InChI=1S/C28H25N9O17S5.4Na/c29-25(38)32-21-11-16(31-27-33-26(34-28(39)35-27)30-15-1-4-17(5-2-15)55(40,41)8-7-54-59(51,52)53)3-6-20(21)36-37-22-13-19-14(10-24(22)58(48,49)50)9-18(56(42,43)44)12-23(19)57(45,46)47;;;;/h1-6,9-13H,7-8H2,(H3,29,32,38)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H3,30,31,33,34,35,39);;;;/q;4*+1/p-4/b37-36+;;;;.

What are the key properties of tetrasodium;7-[[2-(carbamoylamino)-4-[[4-hydroxy-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate?

tetrasodium;7-[[2-(carbamoylamino)-4-[[4-hydroxy-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate has a molecular weight of 1007.82 g/mol, XLogP of -10.90, 15 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;7-[[2-(carbamoylamino)-4-[[4-hydroxy-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate is sourced from PubChem (CID 165363683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).