dipotassium;2-[(E)-2-[4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[[4-(2-hydroxypropylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]benzenesulfonate

C26H27K2N9O10S2 — CID 102057797

IUPACdipotassium;2-[(E)-2-[4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[[4-(2-hydroxypropylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]benzenesulfonate
SMILESCOc1nc(NCC(C)O)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OC)nc(OC)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[K+].[K+]
InChIInChI=1S/C26H29N9O10S2.2K/c1-14(36)13-27-21-30-22(32-24(31-21)43-2)28-17-9-7-15(19(11-17)46(37,38)39)5-6-16-8-10-18(12-20(16)47(40,41)42)29-23-33-25(44-3)35-26(34-23)45-4;;/h5-12,14,36H,13H2,1-4H3,(H,37,38,39)(H,40,41,42)(H,29,33,34,35)(H2,27,28,30,31,32);;/q;2*+1/p-2/b6-5+;;
InChIKeyVVQKCZWTZVBRQQ-TXOOBNKBSA-L
MW767.88 g/mol
LogP-4.65
Rot. Bonds14

About dipotassium;2-[(E)-2-[4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[[4-(2-hydroxypropylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]benzenesulfonate

dipotassium;2-[(E)-2-[4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[[4-(2-hydroxypropylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]benzenesulfonate (PubChem CID 102057797) has the molecular formula C26H27K2N9O10S2 and a molecular weight of 767.88 g/mol. Its IUPAC name is dipotassium;2-[(E)-2-[4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[[4-(2-hydroxypropylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]benzenesulfonate.

Molecular Properties

Compound Namedipotassium;2-[(E)-2-[4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[[4-(2-hydroxypropylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]benzenesulfonate
PubChem CID102057797
Molecular FormulaC26H27K2N9O10S2
Molecular Weight767.88 g/mol
Exact Mass767.06
IUPAC Namedipotassium;2-[(E)-2-[4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[[4-(2-hydroxypropylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]benzenesulfonate
SMILESCOc1nc(NCC(C)O)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OC)nc(OC)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[K+].[K+]
InChIInChI=1S/C26H29N9O10S2.2K/c1-14(36)13-27-21-30-22(32-24(31-21)43-2)28-17-9-7-15(19(11-17)46(37,38)39)5-6-16-8-10-18(12-20(16)47(40,41)42)29-23-33-25(44-3)35-26(34-23)45-4;;/h5-12,14,36H,13H2,1-4H3,(H,37,38,39)(H,40,41,42)(H,29,33,34,35)(H2,27,28,30,31,32);;/q;2*+1/p-2/b6-5+;;
InChIKeyVVQKCZWTZVBRQQ-TXOOBNKBSA-L
XLogP-4.65
TPSA275.75 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.88
LogP ≤ 5-4.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze dipotassium;2-[(E)-2-[4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[[4-(2-hydroxypropylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[(E)-2-[4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[[4-(2-hydroxypropylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]benzenesulfonate?
The IUPAC name of dipotassium;2-[(E)-2-[4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[[4-(2-hydroxypropylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]benzenesulfonate (CID 102057797) is dipotassium;2-[(E)-2-[4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[[4-(2-hydroxypropylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]benzenesulfonate.
What is the SMILES notation for dipotassium;2-[(E)-2-[4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[[4-(2-hydroxypropylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]benzenesulfonate?
The canonical SMILES for dipotassium;2-[(E)-2-[4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[[4-(2-hydroxypropylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]benzenesulfonate is COc1nc(NCC(C)O)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OC)nc(OC)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[K+].[K+].
What is the InChIKey of dipotassium;2-[(E)-2-[4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[[4-(2-hydroxypropylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]benzenesulfonate?
The InChIKey is VVQKCZWTZVBRQQ-TXOOBNKBSA-L. The full InChI is InChI=1S/C26H29N9O10S2.2K/c1-14(36)13-27-21-30-22(32-24(31-21)43-2)28-17-9-7-15(19(11-17)46(37,38)39)5-6-16-8-10-18(12-20(16)47(40,41)42)29-23-33-25(44-3)35-26(34-23)45-4;;/h5-12,14,36H,13H2,1-4H3,(H,37,38,39)(H,40,41,42)(H,29,33,34,35)(H2,27,28,30,31,32);;/q;2*+1/p-2/b6-5+;;.
What are the key properties of dipotassium;2-[(E)-2-[4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[[4-(2-hydroxypropylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]benzenesulfonate?
dipotassium;2-[(E)-2-[4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[[4-(2-hydroxypropylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]benzenesulfonate has a molecular weight of 767.88 g/mol, XLogP of -4.65, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-[(E)-2-[4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[[4-(2-hydroxypropylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]benzenesulfonate is sourced from PubChem (CID 102057797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).