[3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate

C17H18Cl2N4O4S — CID 15858924

IUPAC[3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate
SMILESCc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1
InChIInChI=1S/C17H18Cl2N4O4S/c1-11-8-12(26-7-3-6-22-23-17(20)21)10-13(9-11)27-28(24,25)15-5-2-4-14(18)16(15)19/h2,4-6,8-10H,3,7H2,1H3,(H4,20,21,23)/b22-6+
InChIKeyLQHHSVYXFHXLBH-GEVRCRHISA-N
MW445.33 g/mol
LogP3.10
Rot. Bonds8

About [3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate

[3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate (PubChem CID 15858924) has the molecular formula C17H18Cl2N4O4S and a molecular weight of 445.33 g/mol. Its IUPAC name is [3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate
PubChem CID15858924
Molecular FormulaC17H18Cl2N4O4S
Molecular Weight445.33 g/mol
Exact Mass444.04
IUPAC Name[3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate
SMILESCc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1
InChIInChI=1S/C17H18Cl2N4O4S/c1-11-8-12(26-7-3-6-22-23-17(20)21)10-13(9-11)27-28(24,25)15-5-2-4-14(18)16(15)19/h2,4-6,8-10H,3,7H2,1H3,(H4,20,21,23)/b22-6+
InChIKeyLQHHSVYXFHXLBH-GEVRCRHISA-N
XLogP3.10
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate
CID 87874224
[3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] pyridine-3-sulfonate
CID 87874202
(3-hydroxy-5-methylphenyl) 2,3-dichlorobenzenesulfonate
CID 10903724
[3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
CID 18004769
[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate
CID 158056251
[amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium
CID 58096351
[3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate
CID 25223228
[3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate
CID 54280574
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzenesulfonate
CID 22722503
[3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
CID 86584804
(3-hydroxyphenyl) 2,3-dichlorobenzenesulfonate
CID 10870880
[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate
CID 22722465

Frequently Asked Questions

What is the IUPAC name of [3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate?
The IUPAC name of [3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate (CID 15858924) is [3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate.
What is the SMILES notation for [3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate?
The canonical SMILES for [3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate is Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1.
What is the InChIKey of [3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate?
The InChIKey is LQHHSVYXFHXLBH-GEVRCRHISA-N. The full InChI is InChI=1S/C17H18Cl2N4O4S/c1-11-8-12(26-7-3-6-22-23-17(20)21)10-13(9-11)27-28(24,25)15-5-2-4-14(18)16(15)19/h2,4-6,8-10H,3,7H2,1H3,(H4,20,21,23)/b22-6+.
What are the key properties of [3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate?
[3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate has a molecular weight of 445.33 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate is sourced from PubChem (CID 15858924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).