disodium;7-amino-8-[[5-[[4-fluoro-6-[methyl(pent-4-enyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;azane

C25H26FN9Na2O7S2 — CID 159312240

IUPACdisodium;7-amino-8-[[5-[[4-fluoro-6-[methyl(pent-4-enyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;azane
SMILESC=CCCCN(C)c1nc(F)nc(Nc2ccc(SOO[O-])c(/N=N/c3c(N)ccc4cc(SOO[O-])cc(O)c34)c2)n1.N.[Na+].[Na+]
InChIInChI=1S/C25H25FN8O7S2.H3N.2Na/c1-3-4-5-10-34(2)25-30-23(26)29-24(31-25)28-15-7-9-20(43-41-39-37)18(12-15)32-33-22-17(27)8-6-14-11-16(42-40-38-36)13-19(35)21(14)22;;;/h3,6-9,11-13,35-37H,1,4-5,10,27H2,2H3,(H,28,29,30,31);1H3;;/q;;2*+1/p-2/b33-32+;;;
InChIKeyHFQJDLQGGRTMDP-KGMXHPFTSA-L
MW693.65 g/mol
LogP-1.36
Rot. Bonds15

About disodium;7-amino-8-[[5-[[4-fluoro-6-[methyl(pent-4-enyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;azane

disodium;7-amino-8-[[5-[[4-fluoro-6-[methyl(pent-4-enyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;azane (PubChem CID 159312240) has the molecular formula C25H26FN9Na2O7S2 and a molecular weight of 693.65 g/mol. Its IUPAC name is disodium;7-amino-8-[[5-[[4-fluoro-6-[methyl(pent-4-enyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;azane.

Molecular Properties

Compound Namedisodium;7-amino-8-[[5-[[4-fluoro-6-[methyl(pent-4-enyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;azane
PubChem CID159312240
Molecular FormulaC25H26FN9Na2O7S2
Molecular Weight693.65 g/mol
Exact Mass693.12
IUPAC Namedisodium;7-amino-8-[[5-[[4-fluoro-6-[methyl(pent-4-enyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;azane
SMILESC=CCCCN(C)c1nc(F)nc(Nc2ccc(SOO[O-])c(/N=N/c3c(N)ccc4cc(SOO[O-])cc(O)c34)c2)n1.N.[Na+].[Na+]
InChIInChI=1S/C25H25FN8O7S2.H3N.2Na/c1-3-4-5-10-34(2)25-30-23(26)29-24(31-25)28-15-7-9-20(43-41-39-37)18(12-15)32-33-22-17(27)8-6-14-11-16(42-40-38-36)13-19(35)21(14)22;;;/h3,6-9,11-13,35-37H,1,4-5,10,27H2,2H3,(H,28,29,30,31);1H3;;/q;;2*+1/p-2/b33-32+;;;
InChIKeyHFQJDLQGGRTMDP-KGMXHPFTSA-L
XLogP-1.36
TPSA242.95 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.65
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;7-amino-8-[[5-[[4-fluoro-6-[methyl(pent-4-enyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;azane?
The IUPAC name of disodium;7-amino-8-[[5-[[4-fluoro-6-[methyl(pent-4-enyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;azane (CID 159312240) is disodium;7-amino-8-[[5-[[4-fluoro-6-[methyl(pent-4-enyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;azane.
What is the SMILES notation for disodium;7-amino-8-[[5-[[4-fluoro-6-[methyl(pent-4-enyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;azane?
The canonical SMILES for disodium;7-amino-8-[[5-[[4-fluoro-6-[methyl(pent-4-enyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;azane is C=CCCCN(C)c1nc(F)nc(Nc2ccc(SOO[O-])c(/N=N/c3c(N)ccc4cc(SOO[O-])cc(O)c34)c2)n1.N.[Na+].[Na+].
What is the InChIKey of disodium;7-amino-8-[[5-[[4-fluoro-6-[methyl(pent-4-enyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;azane?
The InChIKey is HFQJDLQGGRTMDP-KGMXHPFTSA-L. The full InChI is InChI=1S/C25H25FN8O7S2.H3N.2Na/c1-3-4-5-10-34(2)25-30-23(26)29-24(31-25)28-15-7-9-20(43-41-39-37)18(12-15)32-33-22-17(27)8-6-14-11-16(42-40-38-36)13-19(35)21(14)22;;;/h3,6-9,11-13,35-37H,1,4-5,10,27H2,2H3,(H,28,29,30,31);1H3;;/q;;2*+1/p-2/b33-32+;;;.
What are the key properties of disodium;7-amino-8-[[5-[[4-fluoro-6-[methyl(pent-4-enyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;azane?
disodium;7-amino-8-[[5-[[4-fluoro-6-[methyl(pent-4-enyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;azane has a molecular weight of 693.65 g/mol, XLogP of -1.36, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;7-amino-8-[[5-[[4-fluoro-6-[methyl(pent-4-enyl)amino]-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;azane is sourced from PubChem (CID 159312240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).