calcium;4-[[3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonic acid;4-[[3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonate

C64H50CaN8O14S2 — CID 136801620

About calcium;4-[[3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonic acid;4-[[3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonate

calcium;4-[[3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonic acid;4-[[3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonate (PubChem CID 136801620) has the molecular formula C64H50CaN8O14S2 and a molecular weight of 1259.36 g/mol. Its IUPAC name is calcium;4-[[3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonic acid;4-[[3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonate.

Molecular Properties

• Compound Name: calcium;4-[[3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonic acid;4-[[3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonate
• PubChem CID: 136801620
• Molecular Formula: C64H50CaN8O14S2
• Molecular Weight: 1259.36 g/mol
• Exact Mass: 1258.25
• IUPAC Name: calcium;4-[[3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonic acid;4-[[3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonate
• SMILES: COc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(C(=O)Nc4ccc(S(=O)(=O)O)cc4)ccc3C)c2O)cc1.COc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])cc4)ccc3C)c2[O-])cc1.[Ca+2]
• InChI: InChI=1S/2C32H26N4O7S.Ca/c2*1-19-7-8-21(31(38)33-23-11-15-25(16-12-23)44(40,41)42)18-28(19)35-36-29-26-6-4-3-5-20(26)17-27(30(29)37)32(39)34-22-9-13-24(43-2)14-10-22;/h2*3-18,37H,1-2H3,(H,33,38)(H,34,39)(H,40,41,42);/q;;+2/p-2/b2*36-35+
• InChIKey: GKPNTENSJLYPAC-ZTWIVCMPSA-L
• XLogP: 12.70
• TPSA: 339.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1259.36
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of calcium;4-[[3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonic acid;4-[[3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonate?

The IUPAC name of calcium;4-[[3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonic acid;4-[[3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonate (CID 136801620) is calcium;4-[[3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonic acid;4-[[3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonate.

What is the SMILES notation for calcium;4-[[3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonic acid;4-[[3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonate?

The canonical SMILES for calcium;4-[[3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonic acid;4-[[3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonate is COc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(C(=O)Nc4ccc(S(=O)(=O)O)cc4)ccc3C)c2O)cc1.COc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])cc4)ccc3C)c2[O-])cc1.[Ca+2].

What is the InChIKey of calcium;4-[[3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonic acid;4-[[3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonate?

The InChIKey is GKPNTENSJLYPAC-ZTWIVCMPSA-L. The full InChI is InChI=1S/2C32H26N4O7S.Ca/c2*1-19-7-8-21(31(38)33-23-11-15-25(16-12-23)44(40,41)42)18-28(19)35-36-29-26-6-4-3-5-20(26)17-27(30(29)37)32(39)34-22-9-13-24(43-2)14-10-22;/h2*3-18,37H,1-2H3,(H,33,38)(H,34,39)(H,40,41,42);/q;;+2/p-2/b2*36-35+;.

What are the key properties of calcium;4-[[3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonic acid;4-[[3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonate?

calcium;4-[[3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonic acid;4-[[3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonate has a molecular weight of 1259.36 g/mol, XLogP of 12.70, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;4-[[3-[[2-hydroxy-3-[(4-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonic acid;4-[[3-[[3-[(4-methoxyphenyl)carbamoyl]-2-oxidonaphthalen-1-yl]diazenyl]-4-methylbenzoyl]amino]benzenesulfonate is sourced from PubChem (CID 136801620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).