2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(dicarboxymethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]butanedioic acid

C39H34N12O11S — CID 21305828

IUPAC2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(dicarboxymethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]butanedioic acid
SMILESO=C(O)CC(Nc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5ccccc5)nc(NC(C(=O)O)C(=O)O)n4)cc3)c(S(=O)(=O)O)c2)n1)C(=O)O
InChIInChI=1S/C39H34N12O11S/c52-29(53)20-27(31(54)55)44-38-48-34(40-23-7-3-1-4-8-23)47-37(49-38)43-26-18-15-22(28(19-26)63(60,61)62)14-11-21-12-16-25(17-13-21)42-36-46-35(41-24-9-5-2-6-10-24)50-39(51-36)45-30(32(56)57)33(58)59/h1-19,27,30H,20H2,(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61,62)(H3,40,43,44,47,48,49)(H3,41,42,45,46,50,51)/b14-11+
InChIKeyBQCYMNFWPBTCAA-SDNWHVSQSA-N
MW878.84 g/mol
LogP4.74
Rot. Bonds20

About 2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(dicarboxymethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]butanedioic acid

2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(dicarboxymethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]butanedioic acid (PubChem CID 21305828) has the molecular formula C39H34N12O11S and a molecular weight of 878.84 g/mol. Its IUPAC name is 2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(dicarboxymethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(dicarboxymethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]butanedioic acid
PubChem CID21305828
Molecular FormulaC39H34N12O11S
Molecular Weight878.84 g/mol
Exact Mass878.22
IUPAC Name2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(dicarboxymethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]butanedioic acid
SMILESO=C(O)CC(Nc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5ccccc5)nc(NC(C(=O)O)C(=O)O)n4)cc3)c(S(=O)(=O)O)c2)n1)C(=O)O
InChIInChI=1S/C39H34N12O11S/c52-29(53)20-27(31(54)55)44-38-48-34(40-23-7-3-1-4-8-23)47-37(49-38)43-26-18-15-22(28(19-26)63(60,61)62)14-11-21-12-16-25(17-13-21)42-36-46-35(41-24-9-5-2-6-10-24)50-39(51-36)45-30(32(56)57)33(58)59/h1-19,27,30H,20H2,(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61,62)(H3,40,43,44,47,48,49)(H3,41,42,45,46,50,51)/b14-11+
InChIKeyBQCYMNFWPBTCAA-SDNWHVSQSA-N
XLogP4.74
TPSA353.09 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.84
LogP ≤ 54.74
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(dicarboxymethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(dicarboxymethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]butanedioic acid?
The IUPAC name of 2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(dicarboxymethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]butanedioic acid (CID 21305828) is 2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(dicarboxymethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]butanedioic acid.
What is the SMILES notation for 2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(dicarboxymethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]butanedioic acid?
The canonical SMILES for 2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(dicarboxymethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]butanedioic acid is O=C(O)CC(Nc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5ccccc5)nc(NC(C(=O)O)C(=O)O)n4)cc3)c(S(=O)(=O)O)c2)n1)C(=O)O.
What is the InChIKey of 2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(dicarboxymethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]butanedioic acid?
The InChIKey is BQCYMNFWPBTCAA-SDNWHVSQSA-N. The full InChI is InChI=1S/C39H34N12O11S/c52-29(53)20-27(31(54)55)44-38-48-34(40-23-7-3-1-4-8-23)47-37(49-38)43-26-18-15-22(28(19-26)63(60,61)62)14-11-21-12-16-25(17-13-21)42-36-46-35(41-24-9-5-2-6-10-24)50-39(51-36)45-30(32(56)57)33(58)59/h1-19,27,30H,20H2,(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61,62)(H3,40,43,44,47,48,49)(H3,41,42,45,46,50,51)/b14-11+.
What are the key properties of 2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(dicarboxymethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]butanedioic acid?
2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(dicarboxymethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]butanedioic acid has a molecular weight of 878.84 g/mol, XLogP of 4.74, 20 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-anilino-6-[4-[(E)-2-[4-[[4-anilino-6-(dicarboxymethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]butanedioic acid is sourced from PubChem (CID 21305828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).