hexasodium;carbon dioxide;5-[[4-[[3-carboxylato-4-[[4-(3,5-dicarboxylatoanilino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate

C32H18N10Na6O12 — CID 159521999

About hexasodium;carbon dioxide;5-[[4-[[3-carboxylato-4-[[4-(3,5-dicarboxylatoanilino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate

hexasodium;carbon dioxide;5-[[4-[[3-carboxylato-4-[[4-(3,5-dicarboxylatoanilino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 159521999) has the molecular formula C32H18N10Na6O12 and a molecular weight of 872.49 g/mol. Its IUPAC name is hexasodium;carbon dioxide;5-[[4-[[3-carboxylato-4-[[4-(3,5-dicarboxylatoanilino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: hexasodium;carbon dioxide;5-[[4-[[3-carboxylato-4-[[4-(3,5-dicarboxylatoanilino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 159521999
• Molecular Formula: C32H18N10Na6O12
• Molecular Weight: 872.49 g/mol
• Exact Mass: 872.05
• IUPAC Name: hexasodium;carbon dioxide;5-[[4-[[3-carboxylato-4-[[4-(3,5-dicarboxylatoanilino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate
• SMILES: Cc1nc(Nc2[c-]cc(Nc3nc(C)nc(Nc4cc(C(=O)[O-])cc(C(=O)[O-])c4)n3)c(C(=O)[O-])c2)nc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)n1.O=C=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C31H23N10O10.CO2.6Na/c1-12-32-28(40-29(33-12)37-19-7-14(23(42)43)5-15(8-19)24(44)45)36-18-3-4-22(21(11-18)27(50)51)39-31-35-13(2)34-30(41-31)38-20-9-16(25(46)47)6-17(10-20)26(48)49;2-1-3;;;;;;/h4-11H,1-2H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H2,32,33,36,37,40)(H2,34,35,38,39,41);;;;;;;/q-1;;6*+1/p-5
• InChIKey: AZXRKZWWRLWWIV-UHFFFAOYSA-I
• XLogP: -21.29
• TPSA: 360.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.49
LogP ≤ 5	-21.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexasodium;carbon dioxide;5-[[4-[[3-carboxylato-4-[[4-(3,5-dicarboxylatoanilino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of hexasodium;carbon dioxide;5-[[4-[[3-carboxylato-4-[[4-(3,5-dicarboxylatoanilino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate (CID 159521999) is hexasodium;carbon dioxide;5-[[4-[[3-carboxylato-4-[[4-(3,5-dicarboxylatoanilino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for hexasodium;carbon dioxide;5-[[4-[[3-carboxylato-4-[[4-(3,5-dicarboxylatoanilino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for hexasodium;carbon dioxide;5-[[4-[[3-carboxylato-4-[[4-(3,5-dicarboxylatoanilino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate is Cc1nc(Nc2[c-]cc(Nc3nc(C)nc(Nc4cc(C(=O)[O-])cc(C(=O)[O-])c4)n3)c(C(=O)[O-])c2)nc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)n1.O=C=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of hexasodium;carbon dioxide;5-[[4-[[3-carboxylato-4-[[4-(3,5-dicarboxylatoanilino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate?

The InChIKey is AZXRKZWWRLWWIV-UHFFFAOYSA-I. The full InChI is InChI=1S/C31H23N10O10.CO2.6Na/c1-12-32-28(40-29(33-12)37-19-7-14(23(42)43)5-15(8-19)24(44)45)36-18-3-4-22(21(11-18)27(50)51)39-31-35-13(2)34-30(41-31)38-20-9-16(25(46)47)6-17(10-20)26(48)49;2-1-3;;;;;;/h4-11H,1-2H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H2,32,33,36,37,40)(H2,34,35,38,39,41);;;;;;;/q-1;;6*+1/p-5.

What are the key properties of hexasodium;carbon dioxide;5-[[4-[[3-carboxylato-4-[[4-(3,5-dicarboxylatoanilino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate?

hexasodium;carbon dioxide;5-[[4-[[3-carboxylato-4-[[4-(3,5-dicarboxylatoanilino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 872.49 g/mol, XLogP of -21.29, 13 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for hexasodium;carbon dioxide;5-[[4-[[3-carboxylato-4-[[4-(3,5-dicarboxylatoanilino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 159521999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).