tetrasodium;7-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonate

C35H22N4Na4O15S4 — CID 161310977

About tetrasodium;7-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonate

tetrasodium;7-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonate (PubChem CID 161310977) has the molecular formula C35H22N4Na4O15S4 and a molecular weight of 958.80 g/mol. Its IUPAC name is tetrasodium;7-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;7-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonate
• PubChem CID: 161310977
• Molecular Formula: C35H22N4Na4O15S4
• Molecular Weight: 958.80 g/mol
• Exact Mass: 957.96
• IUPAC Name: tetrasodium;7-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonate
• SMILES: O=C(Nc1cccc(C(=O)Nc2ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3c2)c1)Nc1cccc(C(=O)Nc2ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3c2)c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C35H26N4O15S4.4Na/c40-33(36-25-9-7-19-13-27(55(43,44)45)17-31(29(19)15-25)57(49,50)51)21-3-1-5-23(11-21)38-35(42)39-24-6-2-4-22(12-24)34(41)37-26-10-8-20-14-28(56(46,47)48)18-32(30(20)16-26)58(52,53)54;;;;/h1-18H,(H,36,40)(H,37,41)(H2,38,39,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4
• InChIKey: VIWPOCAHOOFNGM-UHFFFAOYSA-J
• XLogP: -8.23
• TPSA: 328.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.80
LogP ≤ 5	-8.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;7-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonate?

The IUPAC name of tetrasodium;7-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonate (CID 161310977) is tetrasodium;7-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonate.

What is the SMILES notation for tetrasodium;7-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonate?

The canonical SMILES for tetrasodium;7-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonate is O=C(Nc1cccc(C(=O)Nc2ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3c2)c1)Nc1cccc(C(=O)Nc2ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3c2)c1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;7-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonate?

The InChIKey is VIWPOCAHOOFNGM-UHFFFAOYSA-J. The full InChI is InChI=1S/C35H26N4O15S4.4Na/c40-33(36-25-9-7-19-13-27(55(43,44)45)17-31(29(19)15-25)57(49,50)51)21-3-1-5-23(11-21)38-35(42)39-24-6-2-4-22(12-24)34(41)37-26-10-8-20-14-28(56(46,47)48)18-32(30(20)16-26)58(52,53)54;;;;/h1-18H,(H,36,40)(H,37,41)(H2,38,39,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4.

What are the key properties of tetrasodium;7-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonate?

tetrasodium;7-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonate has a molecular weight of 958.80 g/mol, XLogP of -8.23, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;7-[[3-[[3-[(6,8-disulfonatonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonate is sourced from PubChem (CID 161310977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).