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

C54H43N6O14S3-3 — CID 157205208

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

4-[[3-[[3-[[3-[[5-[(4,6-dimethyl-8-sulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-methylnaphthalene-1,7-disulfonate (PubChem CID 157205208) has the molecular formula C54H43N6O14S3-3 and a molecular weight of 1096.17 g/mol. Its IUPAC name is 4-[[3-[[3-[[3-[[5-[(4,6-dimethyl-8-sulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-methylnaphthalene-1,7-disulfonate.

Molecular Properties

• Compound Name: 4-[[3-[[3-[[3-[[5-[(4,6-dimethyl-8-sulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-methylnaphthalene-1,7-disulfonate
• PubChem CID: 157205208
• Molecular Formula: C54H43N6O14S3-3
• Molecular Weight: 1096.17 g/mol
• Exact Mass: 1095.20
• IUPAC Name: 4-[[3-[[3-[[3-[[5-[(4,6-dimethyl-8-sulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-methylnaphthalene-1,7-disulfonate
• SMILES: Cc1cc(S(=O)(=O)[O-])c2c(NC(=O)c3ccc(C)c(NC(=O)c4cccc(NC(=O)Nc5cccc(C(=O)Nc6cc(C(=O)Nc7ccc(S(=O)(=O)[O-])c8cc(S(=O)(=O)[O-])cc(C)c78)ccc6C)c5)c4)c3)ccc(C)c2c1
• InChI: InChI=1S/C54H46N6O14S3/c1-28-20-40-29(2)14-17-43(49(40)47(21-28)77(72,73)74)58-53(64)36-16-13-31(4)45(26-36)60-51(62)34-9-7-11-38(24-34)56-54(65)55-37-10-6-8-33(23-37)50(61)59-44-25-35(15-12-30(44)3)52(63)57-42-18-19-46(76(69,70)71)41-27-39(75(66,67)68)22-32(5)48(41)42/h6-27H,1-5H3,(H,57,63)(H,58,64)(H,59,61)(H,60,62)(H2,55,56,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/p-3
• InChIKey: ARGSFGFQNWRWJF-UHFFFAOYSA-K
• XLogP: 8.90
• TPSA: 329.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1096.17
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	6
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 4-[[3-[[3-[[3-[[5-[(4,6-dimethyl-8-sulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-methylnaphthalene-1,7-disulfonate?

The IUPAC name of 4-[[3-[[3-[[3-[[5-[(4,6-dimethyl-8-sulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-methylnaphthalene-1,7-disulfonate (CID 157205208) is 4-[[3-[[3-[[3-[[5-[(4,6-dimethyl-8-sulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-methylnaphthalene-1,7-disulfonate.

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

The canonical SMILES for 4-[[3-[[3-[[3-[[5-[(4,6-dimethyl-8-sulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-methylnaphthalene-1,7-disulfonate is Cc1cc(S(=O)(=O)[O-])c2c(NC(=O)c3ccc(C)c(NC(=O)c4cccc(NC(=O)Nc5cccc(C(=O)Nc6cc(C(=O)Nc7ccc(S(=O)(=O)[O-])c8cc(S(=O)(=O)[O-])cc(C)c78)ccc6C)c5)c4)c3)ccc(C)c2c1.

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

The InChIKey is ARGSFGFQNWRWJF-UHFFFAOYSA-K. The full InChI is InChI=1S/C54H46N6O14S3/c1-28-20-40-29(2)14-17-43(49(40)47(21-28)77(72,73)74)58-53(64)36-16-13-31(4)45(26-36)60-51(62)34-9-7-11-38(24-34)56-54(65)55-37-10-6-8-33(23-37)50(61)59-44-25-35(15-12-30(44)3)52(63)57-42-18-19-46(76(69,70)71)41-27-39(75(66,67)68)22-32(5)48(41)42/h6-27H,1-5H3,(H,57,63)(H,58,64)(H,59,61)(H,60,62)(H2,55,56,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/p-3.

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

4-[[3-[[3-[[3-[[5-[(4,6-dimethyl-8-sulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-methylnaphthalene-1,7-disulfonate has a molecular weight of 1096.17 g/mol, XLogP of 8.90, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[3-[[3-[[5-[(4,6-dimethyl-8-sulfonatonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-4-methylbenzoyl]amino]-5-methylnaphthalene-1,7-disulfonate is sourced from PubChem (CID 157205208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).