disodium;2-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate

C15H15N5Na2O10S3 — CID 165363363

About disodium;2-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate

disodium;2-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate (PubChem CID 165363363) has the molecular formula C15H15N5Na2O10S3 and a molecular weight of 567.49 g/mol. Its IUPAC name is disodium;2-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate.

Molecular Properties

• Compound Name: disodium;2-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate
• PubChem CID: 165363363
• Molecular Formula: C15H15N5Na2O10S3
• Molecular Weight: 567.49 g/mol
• Exact Mass: 566.98
• IUPAC Name: disodium;2-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate
• SMILES: NC(=O)Nc1cc(N)ccc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C15H17N5O10S3.2Na/c16-9-1-3-11(13(7-9)18-15(17)21)19-20-12-4-2-10(8-14(12)32(24,25)26)31(22,23)6-5-30-33(27,28)29;;/h1-4,7-8H,5-6,16H2,(H3,17,18,21)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b20-19+
• InChIKey: ZRFUYFGAMILLHZ-LLIZZRELSA-L
• XLogP: -5.66
• TPSA: 263.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.49
LogP ≤ 5	-5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;2-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate?

The IUPAC name of disodium;2-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate (CID 165363363) is disodium;2-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate.

What is the SMILES notation for disodium;2-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate?

The canonical SMILES for disodium;2-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate is NC(=O)Nc1cc(N)ccc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;2-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate?

The InChIKey is ZRFUYFGAMILLHZ-LLIZZRELSA-L. The full InChI is InChI=1S/C15H17N5O10S3.2Na/c16-9-1-3-11(13(7-9)18-15(17)21)19-20-12-4-2-10(8-14(12)32(24,25)26)31(22,23)6-5-30-33(27,28)29;;/h1-4,7-8H,5-6,16H2,(H3,17,18,21)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b20-19+;;.

What are the key properties of disodium;2-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate?

disodium;2-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate has a molecular weight of 567.49 g/mol, XLogP of -5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[[4-amino-2-(carbamoylamino)phenyl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate is sourced from PubChem (CID 165363363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).