copper;4-amino-6-[[6-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]-2-oxido-4-sulfonatonaphthalen-1-yl]diazenyl]-5-oxidonaphthalene-1,3-disulfonate;hydron

C30H23ClCuN4O14S4 — CID 165361254

About copper;4-amino-6-[[6-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]-2-oxido-4-sulfonatonaphthalen-1-yl]diazenyl]-5-oxidonaphthalene-1,3-disulfonate;hydron

copper;4-amino-6-[[6-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]-2-oxido-4-sulfonatonaphthalen-1-yl]diazenyl]-5-oxidonaphthalene-1,3-disulfonate;hydron (PubChem CID 165361254) has the molecular formula C30H23ClCuN4O14S4 and a molecular weight of 890.79 g/mol. Its IUPAC name is copper;4-amino-6-[[6-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]-2-oxido-4-sulfonatonaphthalen-1-yl]diazenyl]-5-oxidonaphthalene-1,3-disulfonate;hydron.

Molecular Properties

• Compound Name: copper;4-amino-6-[[6-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]-2-oxido-4-sulfonatonaphthalen-1-yl]diazenyl]-5-oxidonaphthalene-1,3-disulfonate;hydron
• PubChem CID: 165361254
• Molecular Formula: C30H23ClCuN4O14S4
• Molecular Weight: 890.79 g/mol
• Exact Mass: 888.91
• IUPAC Name: copper;4-amino-6-[[6-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]-2-oxido-4-sulfonatonaphthalen-1-yl]diazenyl]-5-oxidonaphthalene-1,3-disulfonate;hydron
• SMILES: Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(/N=N/c3c([O-])cc(S(=O)(=O)[O-])c4cc(NC(=O)c5ccc(CS(=O)(=O)CCCl)cc5)ccc34)c([O-])c12.[Cu+2].[H+].[H+].[H+]
• InChI: InChI=1S/C30H25ClN4O14S4.Cu/c31-9-10-50(39,40)14-15-1-3-16(4-2-15)30(38)33-17-5-6-18-20(11-17)23(51(41,42)43)12-22(36)28(18)35-34-21-8-7-19-24(52(44,45)46)13-25(53(47,48)49)27(32)26(19)29(21)37;/h1-8,11-13,36-37H,9-10,14,32H2,(H,33,38)(H,41,42,43)(H,44,45,46)(H,47,48,49);/q;+2/p-2/b35-34+
• InChIKey: UOAYZUIPRRRSBP-LOSWNTLOSA-L
• XLogP: 2.59
• TPSA: 331.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.79
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 copper;4-amino-6-[[6-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]-2-oxido-4-sulfonatonaphthalen-1-yl]diazenyl]-5-oxidonaphthalene-1,3-disulfonate;hydron?

The IUPAC name of copper;4-amino-6-[[6-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]-2-oxido-4-sulfonatonaphthalen-1-yl]diazenyl]-5-oxidonaphthalene-1,3-disulfonate;hydron (CID 165361254) is copper;4-amino-6-[[6-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]-2-oxido-4-sulfonatonaphthalen-1-yl]diazenyl]-5-oxidonaphthalene-1,3-disulfonate;hydron.

What is the SMILES notation for copper;4-amino-6-[[6-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]-2-oxido-4-sulfonatonaphthalen-1-yl]diazenyl]-5-oxidonaphthalene-1,3-disulfonate;hydron?

The canonical SMILES for copper;4-amino-6-[[6-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]-2-oxido-4-sulfonatonaphthalen-1-yl]diazenyl]-5-oxidonaphthalene-1,3-disulfonate;hydron is Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2ccc(/N=N/c3c([O-])cc(S(=O)(=O)[O-])c4cc(NC(=O)c5ccc(CS(=O)(=O)CCCl)cc5)ccc34)c([O-])c12.[Cu+2].[H+].[H+].[H+].

What is the InChIKey of copper;4-amino-6-[[6-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]-2-oxido-4-sulfonatonaphthalen-1-yl]diazenyl]-5-oxidonaphthalene-1,3-disulfonate;hydron?

The InChIKey is UOAYZUIPRRRSBP-LOSWNTLOSA-L. The full InChI is InChI=1S/C30H25ClN4O14S4.Cu/c31-9-10-50(39,40)14-15-1-3-16(4-2-15)30(38)33-17-5-6-18-20(11-17)23(51(41,42)43)12-22(36)28(18)35-34-21-8-7-19-24(52(44,45)46)13-25(53(47,48)49)27(32)26(19)29(21)37;/h1-8,11-13,36-37H,9-10,14,32H2,(H,33,38)(H,41,42,43)(H,44,45,46)(H,47,48,49);/q;+2/p-2/b35-34+;.

What are the key properties of copper;4-amino-6-[[6-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]-2-oxido-4-sulfonatonaphthalen-1-yl]diazenyl]-5-oxidonaphthalene-1,3-disulfonate;hydron?

copper;4-amino-6-[[6-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]-2-oxido-4-sulfonatonaphthalen-1-yl]diazenyl]-5-oxidonaphthalene-1,3-disulfonate;hydron has a molecular weight of 890.79 g/mol, XLogP of 2.59, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for copper;4-amino-6-[[6-[[4-(2-chloroethylsulfonylmethyl)benzoyl]amino]-2-oxido-4-sulfonatonaphthalen-1-yl]diazenyl]-5-oxidonaphthalene-1,3-disulfonate;hydron is sourced from PubChem (CID 165361254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).