hexasodium;2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(1,3-dicarboxylatopropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]pentanedioate

C42H34N12Na6O14S2 — CID 23386327

IUPAChexasodium;2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(1,3-dicarboxylatopropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]pentanedioate
SMILESO=C([O-])CCC(Nc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5ccccc5)nc(NC(CCC(=O)[O-])C(=O)[O-])n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C42H40N12O14S2.6Na/c55-33(56)19-17-29(35(59)60)47-41-51-37(43-25-7-3-1-4-8-25)49-39(53-41)45-27-15-13-23(31(21-27)69(63,64)65)11-12-24-14-16-28(22-32(24)70(66,67)68)46-40-50-38(44-26-9-5-2-6-10-26)52-42(54-40)48-30(36(61)62)18-20-34(57)58;;;;;;/h1-16,21-22,29-30H,17-20H2,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)(H3,43,45,47,49,51,53)(H3,44,46,48,50,52,54);;;;;;/q;6*+1/p-6/b12-11+;;;;;;
InChIKeyKYLQOMMTQXMDNM-WOEVDWSHSA-H
MW1132.88 g/mol
LogP-18.85
Rot. Bonds24

About hexasodium;2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(1,3-dicarboxylatopropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]pentanedioate

hexasodium;2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(1,3-dicarboxylatopropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]pentanedioate (PubChem CID 23386327) has the molecular formula C42H34N12Na6O14S2 and a molecular weight of 1132.88 g/mol. Its IUPAC name is hexasodium;2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(1,3-dicarboxylatopropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]pentanedioate.

Molecular Properties

Compound Namehexasodium;2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(1,3-dicarboxylatopropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]pentanedioate
PubChem CID23386327
Molecular FormulaC42H34N12Na6O14S2
Molecular Weight1132.88 g/mol
Exact Mass1132.11
IUPAC Namehexasodium;2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(1,3-dicarboxylatopropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]pentanedioate
SMILESO=C([O-])CCC(Nc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5ccccc5)nc(NC(CCC(=O)[O-])C(=O)[O-])n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C42H40N12O14S2.6Na/c55-33(56)19-17-29(35(59)60)47-41-51-37(43-25-7-3-1-4-8-25)49-39(53-41)45-27-15-13-23(31(21-27)69(63,64)65)11-12-24-14-16-28(22-32(24)70(66,67)68)46-40-50-38(44-26-9-5-2-6-10-26)52-42(54-40)48-30(36(61)62)18-20-34(57)58;;;;;;/h1-16,21-22,29-30H,17-20H2,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)(H3,43,45,47,49,51,53)(H3,44,46,48,50,52,54);;;;;;/q;6*+1/p-6/b12-11+;;;;;;
InChIKeyKYLQOMMTQXMDNM-WOEVDWSHSA-H
XLogP-18.85
TPSA424.44 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.88
LogP ≤ 5-18.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze hexasodium;2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(1,3-dicarboxylatopropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexasodium;2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(1,3-dicarboxylatopropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]pentanedioate?
The IUPAC name of hexasodium;2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(1,3-dicarboxylatopropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]pentanedioate (CID 23386327) is hexasodium;2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(1,3-dicarboxylatopropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]pentanedioate.
What is the SMILES notation for hexasodium;2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(1,3-dicarboxylatopropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]pentanedioate?
The canonical SMILES for hexasodium;2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(1,3-dicarboxylatopropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]pentanedioate is O=C([O-])CCC(Nc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5ccccc5)nc(NC(CCC(=O)[O-])C(=O)[O-])n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1)C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(1,3-dicarboxylatopropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]pentanedioate?
The InChIKey is KYLQOMMTQXMDNM-WOEVDWSHSA-H. The full InChI is InChI=1S/C42H40N12O14S2.6Na/c55-33(56)19-17-29(35(59)60)47-41-51-37(43-25-7-3-1-4-8-25)49-39(53-41)45-27-15-13-23(31(21-27)69(63,64)65)11-12-24-14-16-28(22-32(24)70(66,67)68)46-40-50-38(44-26-9-5-2-6-10-26)52-42(54-40)48-30(36(61)62)18-20-34(57)58;;;;;;/h1-16,21-22,29-30H,17-20H2,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)(H3,43,45,47,49,51,53)(H3,44,46,48,50,52,54);;;;;;/q;6*+1/p-6/b12-11+;;;;;;.
What are the key properties of hexasodium;2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(1,3-dicarboxylatopropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]pentanedioate?
hexasodium;2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(1,3-dicarboxylatopropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]pentanedioate has a molecular weight of 1132.88 g/mol, XLogP of -18.85, 24 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(1,3-dicarboxylatopropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]pentanedioate is sourced from PubChem (CID 23386327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).