tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate

C35H22N4Na4O17S4 — CID 10056806

About tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate

tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate (PubChem CID 10056806) has the molecular formula C35H22N4Na4O17S4 and a molecular weight of 990.80 g/mol. Its IUPAC name is tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate
• PubChem CID: 10056806
• Molecular Formula: C35H22N4Na4O17S4
• Molecular Weight: 990.80 g/mol
• Exact Mass: 989.95
• IUPAC Name: tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate
• SMILES: O=C(Nc1ccc(C(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c23)cc1)Nc1cccc(C(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c23)c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C35H26N4O17S4.4Na/c40-29-15-25(59(51,52)53)11-19-9-23(57(45,46)47)13-27(31(19)29)38-33(42)17-4-6-21(7-5-17)36-35(44)37-22-3-1-2-18(8-22)34(43)39-28-14-24(58(48,49)50)10-20-12-26(60(54,55)56)16-30(41)32(20)28;;;;/h1-16,40-41H,(H,38,42)(H,39,43)(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4
• InChIKey: JIJICKKQDHTCCC-UHFFFAOYSA-J
• XLogP: -8.81
• TPSA: 368.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.80
LogP ≤ 5	-8.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate?

The IUPAC name of tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate (CID 10056806) is tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate.

What is the SMILES notation for tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate?

The canonical SMILES for tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate is O=C(Nc1ccc(C(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c23)cc1)Nc1cccc(C(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c23)c1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate?

The InChIKey is JIJICKKQDHTCCC-UHFFFAOYSA-J. The full InChI is InChI=1S/C35H26N4O17S4.4Na/c40-29-15-25(59(51,52)53)11-19-9-23(57(45,46)47)13-27(31(19)29)38-33(42)17-4-6-21(7-5-17)36-35(44)37-22-3-1-2-18(8-22)34(43)39-28-14-24(58(48,49)50)10-20-12-26(60(54,55)56)16-30(41)32(20)28;;;;/h1-16,40-41H,(H,38,42)(H,39,43)(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4.

What are the key properties of tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate?

tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate has a molecular weight of 990.80 g/mol, XLogP of -8.81, 10 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;4-hydroxy-5-[[4-[[3-[(8-hydroxy-3,6-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2,7-disulfonate is sourced from PubChem (CID 10056806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).