4-[[3-[[3-[[3-[[5-[[4,6-bis(oxidoperoxysulfanyl)-8-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-oxidoperoxysulfanylnaphthalene-1,7-disulfonate

C51H34N6O23S6-6 — CID 58766615

About 4-[[3-[[3-[[3-[[5-[[4,6-bis(oxidoperoxysulfanyl)-8-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-oxidoperoxysulfanylnaphthalene-1,7-disulfonate

4-[[3-[[3-[[3-[[5-[[4,6-bis(oxidoperoxysulfanyl)-8-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-oxidoperoxysulfanylnaphthalene-1,7-disulfonate (PubChem CID 58766615) has the molecular formula C51H34N6O23S6-6 and a molecular weight of 1291.25 g/mol. Its IUPAC name is 4-[[3-[[3-[[3-[[5-[[4,6-bis(oxidoperoxysulfanyl)-8-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-oxidoperoxysulfanylnaphthalene-1,7-disulfonate.

Molecular Properties

• Compound Name: 4-[[3-[[3-[[3-[[5-[[4,6-bis(oxidoperoxysulfanyl)-8-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-oxidoperoxysulfanylnaphthalene-1,7-disulfonate
• PubChem CID: 58766615
• Molecular Formula: C51H34N6O23S6-6
• Molecular Weight: 1291.25 g/mol
• Exact Mass: 1290.00
• IUPAC Name: 4-[[3-[[3-[[3-[[5-[[4,6-bis(oxidoperoxysulfanyl)-8-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-oxidoperoxysulfanylnaphthalene-1,7-disulfonate
• SMILES: Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(SOO[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(SOO[O-])c5cc(SOO[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1
• InChI: InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-14-16-43(85(69,70)71)36-23-34(84(66,67)68)24-42(45(36)37)83-80-77-65)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-13-15-41(82-79-76-64)35-21-33(81-78-75-63)22-44(46(35)38)86(72,73)74/h3-24,63-65H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,66,67,68)(H,69,70,71)(H,72,73,74)/p-6
• InChIKey: XQARPHJUOVEGST-UHFFFAOYSA-H
• XLogP: 5.67
• TPSA: 453.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1291.25
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[3-[[3-[[5-[[4,6-bis(oxidoperoxysulfanyl)-8-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-oxidoperoxysulfanylnaphthalene-1,7-disulfonate?

The IUPAC name of 4-[[3-[[3-[[3-[[5-[[4,6-bis(oxidoperoxysulfanyl)-8-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-oxidoperoxysulfanylnaphthalene-1,7-disulfonate (CID 58766615) is 4-[[3-[[3-[[3-[[5-[[4,6-bis(oxidoperoxysulfanyl)-8-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-oxidoperoxysulfanylnaphthalene-1,7-disulfonate.

What is the SMILES notation for 4-[[3-[[3-[[3-[[5-[[4,6-bis(oxidoperoxysulfanyl)-8-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-oxidoperoxysulfanylnaphthalene-1,7-disulfonate?

The canonical SMILES for 4-[[3-[[3-[[3-[[5-[[4,6-bis(oxidoperoxysulfanyl)-8-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-oxidoperoxysulfanylnaphthalene-1,7-disulfonate is Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(SOO[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(SOO[O-])c5cc(SOO[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1.

What is the InChIKey of 4-[[3-[[3-[[3-[[5-[[4,6-bis(oxidoperoxysulfanyl)-8-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-oxidoperoxysulfanylnaphthalene-1,7-disulfonate?

The InChIKey is XQARPHJUOVEGST-UHFFFAOYSA-H. The full InChI is InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-14-16-43(85(69,70)71)36-23-34(84(66,67)68)24-42(45(36)37)83-80-77-65)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-13-15-41(82-79-76-64)35-21-33(81-78-75-63)22-44(46(35)38)86(72,73)74/h3-24,63-65H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,66,67,68)(H,69,70,71)(H,72,73,74)/p-6.

What are the key properties of 4-[[3-[[3-[[3-[[5-[[4,6-bis(oxidoperoxysulfanyl)-8-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-oxidoperoxysulfanylnaphthalene-1,7-disulfonate?

4-[[3-[[3-[[3-[[5-[[4,6-bis(oxidoperoxysulfanyl)-8-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-oxidoperoxysulfanylnaphthalene-1,7-disulfonate has a molecular weight of 1291.25 g/mol, XLogP of 5.67, 22 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[3-[[3-[[5-[[4,6-bis(oxidoperoxysulfanyl)-8-sulfonatonaphthalen-1-yl]carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-oxidoperoxysulfanylnaphthalene-1,7-disulfonate is sourced from PubChem (CID 58766615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).