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

C15H18ClN3O5S2 — CID 140999471

IUPAC[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate
SMILESCc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C15H18ClN3O5S2/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)
InChIKeyNDJIXOFPJWRGNO-UHFFFAOYSA-N
MW419.91 g/mol
LogP2.45
Rot. Bonds9

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

[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate (PubChem CID 140999471) has the molecular formula C15H18ClN3O5S2 and a molecular weight of 419.91 g/mol. Its IUPAC name is [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate.

Molecular Properties

Compound Name[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate
PubChem CID140999471
Molecular FormulaC15H18ClN3O5S2
Molecular Weight419.91 g/mol
Exact Mass419.04
IUPAC Name[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate
SMILESCc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C15H18ClN3O5S2/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)
InChIKeyNDJIXOFPJWRGNO-UHFFFAOYSA-N
XLogP2.45
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.45
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?
The IUPAC name of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate (CID 140999471) is [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate.
What is the SMILES notation for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate?
The canonical SMILES for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate is Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccc(Cl)s2)c1.
What is the InChIKey of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate?
The InChIKey is NDJIXOFPJWRGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O5S2/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).
What are the key properties of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate?
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate has a molecular weight of 419.91 g/mol, XLogP of 2.45, 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 is sourced from PubChem (CID 140999471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).