tetrasodium;6-[[7-[(5,8-disulfonatonaphthalen-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,4-disulfonate

C32H18N2Na4O14S4 — CID 21053612

About tetrasodium;6-[[7-[(5,8-disulfonatonaphthalen-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,4-disulfonate

tetrasodium;6-[[7-[(5,8-disulfonatonaphthalen-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,4-disulfonate (PubChem CID 21053612) has the molecular formula C32H18N2Na4O14S4 and a molecular weight of 874.72 g/mol. Its IUPAC name is tetrasodium;6-[[7-[(5,8-disulfonatonaphthalen-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,4-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;6-[[7-[(5,8-disulfonatonaphthalen-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,4-disulfonate
• PubChem CID: 21053612
• Molecular Formula: C32H18N2Na4O14S4
• Molecular Weight: 874.72 g/mol
• Exact Mass: 873.92
• IUPAC Name: tetrasodium;6-[[7-[(5,8-disulfonatonaphthalen-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,4-disulfonate
• SMILES: O=C(Nc1ccc2c(S(=O)(=O)[O-])ccc(S(=O)(=O)[O-])c2c1)c1ccc2ccc(C(=O)Nc3ccc4c(S(=O)(=O)[O-])ccc(S(=O)(=O)[O-])c4c3)cc2c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C32H22N2O14S4.4Na/c35-31(33-21-5-7-23-25(15-21)29(51(43,44)45)11-9-27(23)49(37,38)39)18-3-1-17-2-4-19(14-20(17)13-18)32(36)34-22-6-8-24-26(16-22)30(52(46,47)48)12-10-28(24)50(40,41)42;;;;/h1-16H,(H,33,35)(H,34,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4
• InChIKey: POFRVZBKSSDQIC-UHFFFAOYSA-J
• XLogP: -8.72
• TPSA: 287.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.72
LogP ≤ 5	-8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tetrasodium;6-[[7-[(5,8-disulfonatonaphthalen-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,4-disulfonate (CID 21053612) is tetrasodium;6-[[7-[(5,8-disulfonatonaphthalen-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,4-disulfonate.

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

The canonical SMILES for tetrasodium;6-[[7-[(5,8-disulfonatonaphthalen-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,4-disulfonate is O=C(Nc1ccc2c(S(=O)(=O)[O-])ccc(S(=O)(=O)[O-])c2c1)c1ccc2ccc(C(=O)Nc3ccc4c(S(=O)(=O)[O-])ccc(S(=O)(=O)[O-])c4c3)cc2c1.[Na+].[Na+].[Na+].[Na+].

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

The InChIKey is POFRVZBKSSDQIC-UHFFFAOYSA-J. The full InChI is InChI=1S/C32H22N2O14S4.4Na/c35-31(33-21-5-7-23-25(15-21)29(51(43,44)45)11-9-27(23)49(37,38)39)18-3-1-17-2-4-19(14-20(17)13-18)32(36)34-22-6-8-24-26(16-22)30(52(46,47)48)12-10-28(24)50(40,41)42;;;;/h1-16H,(H,33,35)(H,34,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4.

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

tetrasodium;6-[[7-[(5,8-disulfonatonaphthalen-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,4-disulfonate has a molecular weight of 874.72 g/mol, XLogP of -8.72, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;6-[[7-[(5,8-disulfonatonaphthalen-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,4-disulfonate is sourced from PubChem (CID 21053612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).