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

C51H36N6Na4O17S4 — CID 127038929

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

tetrasodium;4-[[3-[[3-[[3-[[5-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate (PubChem CID 127038929) has the molecular formula C51H36N6Na4O17S4 and a molecular weight of 1225.10 g/mol. Its IUPAC name is tetrasodium;4-[[3-[[3-[[3-[[5-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;4-[[3-[[3-[[3-[[5-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate
• PubChem CID: 127038929
• Molecular Formula: C51H36N6Na4O17S4
• Molecular Weight: 1225.10 g/mol
• Exact Mass: 1224.06
• IUPAC Name: tetrasodium;4-[[3-[[3-[[3-[[5-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate
• SMILES: Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cccc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C51H40N6O17S4.4Na/c1-27-15-17-31(49(60)54-37-19-21-41(75(63,64)65)35-11-5-13-43(45(35)37)77(69,70)71)25-39(27)56-47(58)29-7-3-9-33(23-29)52-51(62)53-34-10-4-8-30(24-34)48(59)57-40-26-32(18-16-28(40)2)50(61)55-38-20-22-42(76(66,67)68)36-12-6-14-44(46(36)38)78(72,73)74;;;;/h3-26H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74);;;;/q;4*+1/p-4
• InChIKey: CCUWLPIYNTVXNZ-UHFFFAOYSA-J
• XLogP: -5.10
• TPSA: 386.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.10
LogP ≤ 5	-5.10
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-[[3-[[3-[[3-[[5-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate?

The IUPAC name of tetrasodium;4-[[3-[[3-[[3-[[5-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate (CID 127038929) is tetrasodium;4-[[3-[[3-[[3-[[5-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate.

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

The canonical SMILES for tetrasodium;4-[[3-[[3-[[3-[[5-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate is Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cccc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.[Na+].[Na+].[Na+].[Na+].

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

The InChIKey is CCUWLPIYNTVXNZ-UHFFFAOYSA-J. The full InChI is InChI=1S/C51H40N6O17S4.4Na/c1-27-15-17-31(49(60)54-37-19-21-41(75(63,64)65)35-11-5-13-43(45(35)37)77(69,70)71)25-39(27)56-47(58)29-7-3-9-33(23-29)52-51(62)53-34-10-4-8-30(24-34)48(59)57-40-26-32(18-16-28(40)2)50(61)55-38-20-22-42(76(66,67)68)36-12-6-14-44(46(36)38)78(72,73)74;;;;/h3-26H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74);;;;/q;4*+1/p-4.

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

tetrasodium;4-[[3-[[3-[[3-[[5-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate has a molecular weight of 1225.10 g/mol, XLogP of -5.10, 14 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;4-[[3-[[3-[[3-[[5-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate is sourced from PubChem (CID 127038929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).