hexasodium;4-[[4-[4-[(E)-2-[4-[[4-(2,4-disulfonatoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate

C40H34N12Na6O20S6 — CID 158662118

About hexasodium;4-[[4-[4-[(E)-2-[4-[[4-(2,4-disulfonatoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate

hexasodium;4-[[4-[4-[(E)-2-[4-[[4-(2,4-disulfonatoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate (PubChem CID 158662118) has the molecular formula C40H34N12Na6O20S6 and a molecular weight of 1333.12 g/mol. Its IUPAC name is hexasodium;4-[[4-[4-[(E)-2-[4-[[4-(2,4-disulfonatoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate.

Molecular Properties

• Compound Name: hexasodium;4-[[4-[4-[(E)-2-[4-[[4-(2,4-disulfonatoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate
• PubChem CID: 158662118
• Molecular Formula: C40H34N12Na6O20S6
• Molecular Weight: 1333.12 g/mol
• Exact Mass: 1331.97
• IUPAC Name: hexasodium;4-[[4-[4-[(E)-2-[4-[[4-(2,4-disulfonatoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate
• SMILES: O=S(=O)([O-])c1ccc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(S(=O)(=O)[O-])cc6S(=O)(=O)[O-])nc(N6CCOCC6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N3CCOCC3)n2)c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C40H40N12O20S6.6Na/c53-73(54,55)27-7-9-29(33(21-27)77(65,66)67)43-37-45-35(47-39(49-37)51-11-15-71-16-12-51)41-25-5-3-23(31(19-25)75(59,60)61)1-2-24-4-6-26(20-32(24)76(62,63)64)42-36-46-38(50-40(48-36)52-13-17-72-18-14-52)44-30-10-8-28(74(56,57)58)22-34(30)78(68,69)70;;;;;;/h1-10,19-22H,11-18H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;;;/q;6*+1/p-6/b2-1+
• InChIKey: PPDQUAADBQVBST-IRTUOLCXSA-H
• XLogP: -17.68
• TPSA: 493.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1333.12
LogP ≤ 5	-17.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexasodium;4-[[4-[4-[(E)-2-[4-[[4-(2,4-disulfonatoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate?

The IUPAC name of hexasodium;4-[[4-[4-[(E)-2-[4-[[4-(2,4-disulfonatoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate (CID 158662118) is hexasodium;4-[[4-[4-[(E)-2-[4-[[4-(2,4-disulfonatoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate.

What is the SMILES notation for hexasodium;4-[[4-[4-[(E)-2-[4-[[4-(2,4-disulfonatoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate?

The canonical SMILES for hexasodium;4-[[4-[4-[(E)-2-[4-[[4-(2,4-disulfonatoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate is O=S(=O)([O-])c1ccc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(S(=O)(=O)[O-])cc6S(=O)(=O)[O-])nc(N6CCOCC6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N3CCOCC3)n2)c(S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of hexasodium;4-[[4-[4-[(E)-2-[4-[[4-(2,4-disulfonatoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate?

The InChIKey is PPDQUAADBQVBST-IRTUOLCXSA-H. The full InChI is InChI=1S/C40H40N12O20S6.6Na/c53-73(54,55)27-7-9-29(33(21-27)77(65,66)67)43-37-45-35(47-39(49-37)51-11-15-71-16-12-51)41-25-5-3-23(31(19-25)75(59,60)61)1-2-24-4-6-26(20-32(24)76(62,63)64)42-36-46-38(50-40(48-36)52-13-17-72-18-14-52)44-30-10-8-28(74(56,57)58)22-34(30)78(68,69)70;;;;;;/h1-10,19-22H,11-18H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;;;/q;6*+1/p-6/b2-1+;;;;;;.

What are the key properties of hexasodium;4-[[4-[4-[(E)-2-[4-[[4-(2,4-disulfonatoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate?

hexasodium;4-[[4-[4-[(E)-2-[4-[[4-(2,4-disulfonatoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate has a molecular weight of 1333.12 g/mol, XLogP of -17.68, 18 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for hexasodium;4-[[4-[4-[(E)-2-[4-[[4-(2,4-disulfonatoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonate is sourced from PubChem (CID 158662118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).