octasodium;2-[[4-[[4-[(E)-2-[4-[[4-(anilino)-6-[ethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzene-5-id-1-yl]amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate

C38H32N12Na8O12S4 — CID 58471391

About octasodium;2-[[4-[[4-[(E)-2-[4-[[4-(anilino)-6-[ethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzene-5-id-1-yl]amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate

octasodium;2-[[4-[[4-[(E)-2-[4-[[4-(anilino)-6-[ethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzene-5-id-1-yl]amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate (PubChem CID 58471391) has the molecular formula C38H32N12Na8O12S4 and a molecular weight of 1160.93 g/mol. Its IUPAC name is octasodium;2-[[4-[[4-[(E)-2-[4-[[4-(anilino)-6-[ethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzene-5-id-1-yl]amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate.

Molecular Properties

• Compound Name: octasodium;2-[[4-[[4-[(E)-2-[4-[[4-(anilino)-6-[ethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzene-5-id-1-yl]amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
• PubChem CID: 58471391
• Molecular Formula: C38H32N12Na8O12S4
• Molecular Weight: 1160.93 g/mol
• Exact Mass: 1160.03
• IUPAC Name: octasodium;2-[[4-[[4-[(E)-2-[4-[[4-(anilino)-6-[ethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzene-5-id-1-yl]amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
• SMILES: [CH2-]CN(C)c1nc(Nc2[c-]cc[c-]c2)nc(Nc2ccc(/C=C/c3[c-]cc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(C)CCS(=O)(=O)[O-])n4)cc3)c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C38H36N12O12S4.8Na/c1-4-49(2)37-45-33(39-26-8-6-5-7-9-26)43-35(46-37)41-28-17-14-25(32(22-28)66(60,61)62)13-10-24-11-15-27(16-12-24)40-34-44-36(48-38(47-34)50(3)20-21-63(51,52)53)42-30-23-29(64(54,55)56)18-19-31(30)65(57,58)59;;;;;;;;/h5-6,9-11,13-19,22-23H,1,4,20-21H2,2-3H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H2,39,41,43,45,46)(H2,40,42,44,47,48);;;;;;;;/q-4;8*+1/p-4/b13-10+
• InChIKey: GIAXBOQAYYHZSM-CIIHSIPZSA-J
• XLogP: -21.40
• TPSA: 360.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1160.93
LogP ≤ 5	-21.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octasodium;2-[[4-[[4-[(E)-2-[4-[[4-(anilino)-6-[ethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzene-5-id-1-yl]amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate?

The IUPAC name of octasodium;2-[[4-[[4-[(E)-2-[4-[[4-(anilino)-6-[ethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzene-5-id-1-yl]amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate (CID 58471391) is octasodium;2-[[4-[[4-[(E)-2-[4-[[4-(anilino)-6-[ethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzene-5-id-1-yl]amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate.

What is the SMILES notation for octasodium;2-[[4-[[4-[(E)-2-[4-[[4-(anilino)-6-[ethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzene-5-id-1-yl]amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate?

The canonical SMILES for octasodium;2-[[4-[[4-[(E)-2-[4-[[4-(anilino)-6-[ethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzene-5-id-1-yl]amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate is [CH2-]CN(C)c1nc(Nc2[c-]cc[c-]c2)nc(Nc2ccc(/C=C/c3[c-]cc(Nc4nc(Nc5cc(S(=O)(=O)[O-])ccc5S(=O)(=O)[O-])nc(N(C)CCS(=O)(=O)[O-])n4)cc3)c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of octasodium;2-[[4-[[4-[(E)-2-[4-[[4-(anilino)-6-[ethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzene-5-id-1-yl]amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate?

The InChIKey is GIAXBOQAYYHZSM-CIIHSIPZSA-J. The full InChI is InChI=1S/C38H36N12O12S4.8Na/c1-4-49(2)37-45-33(39-26-8-6-5-7-9-26)43-35(46-37)41-28-17-14-25(32(22-28)66(60,61)62)13-10-24-11-15-27(16-12-24)40-34-44-36(48-38(47-34)50(3)20-21-63(51,52)53)42-30-23-29(64(54,55)56)18-19-31(30)65(57,58)59;;;;;;;;/h5-6,9-11,13-19,22-23H,1,4,20-21H2,2-3H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H2,39,41,43,45,46)(H2,40,42,44,47,48);;;;;;;;/q-4;8*+1/p-4/b13-10+;;;;;;;;.

What are the key properties of octasodium;2-[[4-[[4-[(E)-2-[4-[[4-(anilino)-6-[ethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzene-5-id-1-yl]amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate?

octasodium;2-[[4-[[4-[(E)-2-[4-[[4-(anilino)-6-[ethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzene-5-id-1-yl]amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate has a molecular weight of 1160.93 g/mol, XLogP of -21.40, 19 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for octasodium;2-[[4-[[4-[(E)-2-[4-[[4-(anilino)-6-[ethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzene-5-id-1-yl]amino]-6-[methyl(2-sulfonatoethyl)amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate is sourced from PubChem (CID 58471391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).