disodium;6-amino-5-[[5-[[4-(3-carbamoylpyridin-1-ium-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate

C29H25N10Na2O8S2+ — CID 23399346

About disodium;6-amino-5-[[5-[[4-(3-carbamoylpyridin-1-ium-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate

disodium;6-amino-5-[[5-[[4-(3-carbamoylpyridin-1-ium-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate (PubChem CID 23399346) has the molecular formula C29H25N10Na2O8S2+ and a molecular weight of 751.70 g/mol. Its IUPAC name is disodium;6-amino-5-[[5-[[4-(3-carbamoylpyridin-1-ium-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate.

Molecular Properties

• Compound Name: disodium;6-amino-5-[[5-[[4-(3-carbamoylpyridin-1-ium-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate
• PubChem CID: 23399346
• Molecular Formula: C29H25N10Na2O8S2+
• Molecular Weight: 751.70 g/mol
• Exact Mass: 751.11
• IUPAC Name: disodium;6-amino-5-[[5-[[4-(3-carbamoylpyridin-1-ium-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate
• SMILES: NC(=O)c1ccc[n+](-c2nc(Nc3ccc(S(=O)(=O)[O-])c(/N=N/c4c(N)ccc5cc(S(=O)(=O)[O-])ccc45)c3)nc(N3CCOCC3)n2)c1.[Na+].[Na+]
• InChI: InChI=1S/C29H26N10O8S2.2Na/c30-22-7-3-17-14-20(48(41,42)43)5-6-21(17)25(22)37-36-23-15-19(4-8-24(23)49(44,45)46)32-27-33-28(38-10-12-47-13-11-38)35-29(34-27)39-9-1-2-18(16-39)26(31)40;;/h1-9,14-16H,10-13H2,(H6-,30,31,32,33,34,35,36,40,41,42,43,44,45,46);;/q;2*+1/p-1
• InChIKey: YNSCMXLYDHIEQL-UHFFFAOYSA-M
• XLogP: -4.21
• TPSA: 275.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.70
LogP ≤ 5	-4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;6-amino-5-[[5-[[4-(3-carbamoylpyridin-1-ium-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate?

The IUPAC name of disodium;6-amino-5-[[5-[[4-(3-carbamoylpyridin-1-ium-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate (CID 23399346) is disodium;6-amino-5-[[5-[[4-(3-carbamoylpyridin-1-ium-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate.

What is the SMILES notation for disodium;6-amino-5-[[5-[[4-(3-carbamoylpyridin-1-ium-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate?

The canonical SMILES for disodium;6-amino-5-[[5-[[4-(3-carbamoylpyridin-1-ium-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate is NC(=O)c1ccc[n+](-c2nc(Nc3ccc(S(=O)(=O)[O-])c(/N=N/c4c(N)ccc5cc(S(=O)(=O)[O-])ccc45)c3)nc(N3CCOCC3)n2)c1.[Na+].[Na+].

What is the InChIKey of disodium;6-amino-5-[[5-[[4-(3-carbamoylpyridin-1-ium-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate?

The InChIKey is YNSCMXLYDHIEQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H26N10O8S2.2Na/c30-22-7-3-17-14-20(48(41,42)43)5-6-21(17)25(22)37-36-23-15-19(4-8-24(23)49(44,45)46)32-27-33-28(38-10-12-47-13-11-38)35-29(34-27)39-9-1-2-18(16-39)26(31)40;;/h1-9,14-16H,10-13H2,(H6-,30,31,32,33,34,35,36,40,41,42,43,44,45,46);;/q;2*+1/p-1.

What are the key properties of disodium;6-amino-5-[[5-[[4-(3-carbamoylpyridin-1-ium-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate?

disodium;6-amino-5-[[5-[[4-(3-carbamoylpyridin-1-ium-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate has a molecular weight of 751.70 g/mol, XLogP of -4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;6-amino-5-[[5-[[4-(3-carbamoylpyridin-1-ium-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 23399346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).