[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chlorobenzenesulfonate

C17H20ClN3O5S — CID 10273187

IUPAC[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
SMILESCc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C17H20ClN3O5S/c1-12-9-13(24-7-4-8-25-21-17(19)20)11-14(10-12)26-27(22,23)16-6-3-2-5-15(16)18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H4,19,20,21)
InChIKeyGRMUCAFYWSZSCW-UHFFFAOYSA-N
MW413.88 g/mol
LogP2.39
Rot. Bonds9

About [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chlorobenzenesulfonate

[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chlorobenzenesulfonate (PubChem CID 10273187) has the molecular formula C17H20ClN3O5S and a molecular weight of 413.88 g/mol. Its IUPAC name is [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chlorobenzenesulfonate.

Molecular Properties

Compound Name[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
PubChem CID10273187
Molecular FormulaC17H20ClN3O5S
Molecular Weight413.88 g/mol
Exact Mass413.08
IUPAC Name[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
SMILESCc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C17H20ClN3O5S/c1-12-9-13(24-7-4-8-25-21-17(19)20)11-14(10-12)26-27(22,23)16-6-3-2-5-15(16)18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H4,19,20,21)
InChIKeyGRMUCAFYWSZSCW-UHFFFAOYSA-N
XLogP2.39
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chlorobenzenesulfonate?
The IUPAC name of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chlorobenzenesulfonate (CID 10273187) is [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chlorobenzenesulfonate.
What is the SMILES notation for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chlorobenzenesulfonate?
The canonical SMILES for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chlorobenzenesulfonate is Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1.
What is the InChIKey of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chlorobenzenesulfonate?
The InChIKey is GRMUCAFYWSZSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O5S/c1-12-9-13(24-7-4-8-25-21-17(19)20)11-14(10-12)26-27(22,23)16-6-3-2-5-15(16)18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H4,19,20,21).
What are the key properties of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chlorobenzenesulfonate?
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chlorobenzenesulfonate has a molecular weight of 413.88 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chlorobenzenesulfonate is sourced from PubChem (CID 10273187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).