[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride

C15H19Cl2N3O5S2 — CID 140999470

IUPAC[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride
SMILESCc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccc(Cl)s2)c1.Cl
InChIInChI=1S/C15H18ClN3O5S2.ClH/c1-10-7-11(22-5-2-6-23-19-15(17)18)9-12(8-10)24-26(20,21)14-4-3-13(16)25-14;/h3-4,7-9H,2,5-6H2,1H3,(H4,17,18,19);1H
InChIKeyJIYHZKQWPDKQPV-UHFFFAOYSA-N
MW456.37 g/mol
LogP2.87
Rot. Bonds9

About [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride

[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride (PubChem CID 140999470) has the molecular formula C15H19Cl2N3O5S2 and a molecular weight of 456.37 g/mol. Its IUPAC name is [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride.

Molecular Properties

Compound Name[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride
PubChem CID140999470
Molecular FormulaC15H19Cl2N3O5S2
Molecular Weight456.37 g/mol
Exact Mass455.01
IUPAC Name[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride
SMILESCc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccc(Cl)s2)c1.Cl
InChIInChI=1S/C15H18ClN3O5S2.ClH/c1-10-7-11(22-5-2-6-23-19-15(17)18)9-12(8-10)24-26(20,21)14-4-3-13(16)25-14;/h3-4,7-9H,2,5-6H2,1H3,(H4,17,18,19);1H
InChIKeyJIYHZKQWPDKQPV-UHFFFAOYSA-N
XLogP2.87
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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] 5-chlorothiophene-2-sulfonate;hydrochloride?
The IUPAC name of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride (CID 140999470) is [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride.
What is the SMILES notation for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride?
The canonical SMILES for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride is Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccc(Cl)s2)c1.Cl.
What is the InChIKey of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride?
The InChIKey is JIYHZKQWPDKQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O5S2.ClH/c1-10-7-11(22-5-2-6-23-19-15(17)18)9-12(8-10)24-26(20,21)14-4-3-13(16)25-14;/h3-4,7-9H,2,5-6H2,1H3,(H4,17,18,19);1H.
What are the key properties of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride?
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride has a molecular weight of 456.37 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride is sourced from PubChem (CID 140999470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).