sodium 7-[[4-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid

C33H28N6NaO15S4+ — CID 54608675

About sodium 7-[[4-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid

sodium 7-[[4-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid (PubChem CID 54608675) has the molecular formula C33H28N6NaO15S4+ and a molecular weight of 899.87 g/mol. Its IUPAC name is sodium 7-[[4-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: sodium 7-[[4-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid
• PubChem CID: 54608675
• Molecular Formula: C33H28N6NaO15S4+
• Molecular Weight: 899.87 g/mol
• Exact Mass: 899.04
• IUPAC Name: sodium 7-[[4-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid
• SMILES: Cn1cc(NC(=O)Nc2cc(C(=O)Nc3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)n(C)c2)cc1C(=O)Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.[Na+]
• InChI: InChI=1S/C33H28N6O15S4.Na/c1-38-15-21(11-27(38)31(40)34-19-5-3-17-7-23(55(43,44)45)13-29(25(17)9-19)57(49,50)51)36-33(42)37-22-12-28(39(2)16-22)32(41)35-20-6-4-18-8-24(56(46,47)48)14-30(26(18)10-20)58(52,53)54;/h3-16H,1-2H3,(H,34,40)(H,35,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);/q;+1
• InChIKey: ZCUKNGFWXQFRIS-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 326.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.87
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 7-[[4-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid?

The IUPAC name of sodium 7-[[4-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid (CID 54608675) is sodium 7-[[4-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid.

What is the SMILES notation for sodium 7-[[4-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid?

The canonical SMILES for sodium 7-[[4-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid is Cn1cc(NC(=O)Nc2cc(C(=O)Nc3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)n(C)c2)cc1C(=O)Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.[Na+].

What is the InChIKey of sodium 7-[[4-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid?

The InChIKey is ZCUKNGFWXQFRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O15S4.Na/c1-38-15-21(11-27(38)31(40)34-19-5-3-17-7-23(55(43,44)45)13-29(25(17)9-19)57(49,50)51)36-33(42)37-22-12-28(39(2)16-22)32(41)35-20-6-4-18-8-24(56(46,47)48)14-30(26(18)10-20)58(52,53)54;/h3-16H,1-2H3,(H,34,40)(H,35,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);/q;+1.

What are the key properties of sodium 7-[[4-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid?

sodium 7-[[4-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid has a molecular weight of 899.87 g/mol, XLogP of 0.81, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 7-[[4-[[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 54608675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).