5-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C46H58N14O6S2 — CID 88909001

IUPAC5-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCCN(CC)CCCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCCN(CC)CC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
InChIInChI=1S/C46H58N14O6S2/c1-5-59(6-2)29-15-27-47-41-53-43(49-35-17-11-9-12-18-35)57-45(55-41)51-37-25-23-33(39(31-37)67(61,62)63)21-22-34-24-26-38(32-40(34)68(64,65)66)52-46-56-42(48-28-16-30-60(7-3)8-4)54-44(58-46)50-36-19-13-10-14-20-36/h9-14,17-26,31-32H,5-8,15-16,27-30H2,1-4H3,(H,61,62,63)(H,64,65,66)(H3,47,49,51,53,55,57)(H3,48,50,52,54,56,58)/b22-21+
InChIKeyQTKWMUIZXYXXJA-QURGRASLSA-N
MW967.20 g/mol
LogP7.98
Rot. Bonds26

About 5-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 88909001) has the molecular formula C46H58N14O6S2 and a molecular weight of 967.20 g/mol. Its IUPAC name is 5-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID88909001
Molecular FormulaC46H58N14O6S2
Molecular Weight967.20 g/mol
Exact Mass966.41
IUPAC Name5-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCCN(CC)CCCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCCN(CC)CC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
InChIInChI=1S/C46H58N14O6S2/c1-5-59(6-2)29-15-27-47-41-53-43(49-35-17-11-9-12-18-35)57-45(55-41)51-37-25-23-33(39(31-37)67(61,62)63)21-22-34-24-26-38(32-40(34)68(64,65)66)52-46-56-42(48-28-16-30-60(7-3)8-4)54-44(58-46)50-36-19-13-10-14-20-36/h9-14,17-26,31-32H,5-8,15-16,27-30H2,1-4H3,(H,61,62,63)(H,64,65,66)(H3,47,49,51,53,55,57)(H3,48,50,52,54,56,58)/b22-21+
InChIKeyQTKWMUIZXYXXJA-QURGRASLSA-N
XLogP7.98
TPSA264.74 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500967.20
LogP ≤ 57.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 88909001) is 5-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is CCN(CC)CCCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCCN(CC)CC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.
What is the InChIKey of 5-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is QTKWMUIZXYXXJA-QURGRASLSA-N. The full InChI is InChI=1S/C46H58N14O6S2/c1-5-59(6-2)29-15-27-47-41-53-43(49-35-17-11-9-12-18-35)57-45(55-41)51-37-25-23-33(39(31-37)67(61,62)63)21-22-34-24-26-38(32-40(34)68(64,65)66)52-46-56-42(48-28-16-30-60(7-3)8-4)54-44(58-46)50-36-19-13-10-14-20-36/h9-14,17-26,31-32H,5-8,15-16,27-30H2,1-4H3,(H,61,62,63)(H,64,65,66)(H3,47,49,51,53,55,57)(H3,48,50,52,54,56,58)/b22-21+.
What are the key properties of 5-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 967.20 g/mol, XLogP of 7.98, 26 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 88909001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).