5-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C34H50N14O6S2 — CID 177479983

IUPAC5-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCC[NH+](CC)CCCNc1nc(N)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(N)nc(NCCC[NH+](CC)CC)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1
InChIInChI=1S/C34H50N14O6S2/c1-5-47(6-2)19-9-17-37-31-41-29(35)43-33(45-31)39-25-15-13-23(27(21-25)55(49,50)51)11-12-24-14-16-26(22-28(24)56(52,53)54)40-34-44-30(36)42-32(46-34)38-18-10-20-48(7-3)8-4/h11-16,21-22H,5-10,17-20H2,1-4H3,(H,49,50,51)(H,52,53,54)(H4,35,37,39,41,43,45)(H4,36,38,40,42,44,46)/b12-11+
InChIKeyBCMCDYHZBAPITI-VAWYXSNFSA-N
MW815.00 g/mol
LogP0.14
Rot. Bonds22

About 5-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

5-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 177479983) has the molecular formula C34H50N14O6S2 and a molecular weight of 815.00 g/mol. Its IUPAC name is 5-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Name5-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID177479983
Molecular FormulaC34H50N14O6S2
Molecular Weight815.00 g/mol
Exact Mass814.35
IUPAC Name5-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCC[NH+](CC)CCCNc1nc(N)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(N)nc(NCCC[NH+](CC)CC)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1
InChIInChI=1S/C34H50N14O6S2/c1-5-47(6-2)19-9-17-37-31-41-29(35)43-33(45-31)39-25-15-13-23(27(21-25)55(49,50)51)11-12-24-14-16-26(22-28(24)56(52,53)54)40-34-44-30(36)42-32(46-34)38-18-10-20-48(7-3)8-4/h11-16,21-22H,5-10,17-20H2,1-4H3,(H,49,50,51)(H,52,53,54)(H4,35,37,39,41,43,45)(H4,36,38,40,42,44,46)/b12-11+
InChIKeyBCMCDYHZBAPITI-VAWYXSNFSA-N
XLogP0.14
TPSA300.78 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.00
LogP ≤ 50.14
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-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of 5-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 177479983) is 5-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for 5-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for 5-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is CC[NH+](CC)CCCNc1nc(N)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(N)nc(NCCC[NH+](CC)CC)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.
What is the InChIKey of 5-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is BCMCDYHZBAPITI-VAWYXSNFSA-N. The full InChI is InChI=1S/C34H50N14O6S2/c1-5-47(6-2)19-9-17-37-31-41-29(35)43-33(45-31)39-25-15-13-23(27(21-25)55(49,50)51)11-12-24-14-16-26(22-28(24)56(52,53)54)40-34-44-30(36)42-32(46-34)38-18-10-20-48(7-3)8-4/h11-16,21-22H,5-10,17-20H2,1-4H3,(H,49,50,51)(H,52,53,54)(H4,35,37,39,41,43,45)(H4,36,38,40,42,44,46)/b12-11+.
What are the key properties of 5-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
5-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 815.00 g/mol, XLogP of 0.14, 22 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-amino-6-[3-(diethylazaniumyl)propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 177479983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).