6-dodecylsulfanyl-1-phenylpyridazin-1-ium-4-amine

C22H34N3S+ — CID 70636539

IUPAC6-dodecylsulfanyl-1-phenylpyridazin-1-ium-4-amine
SMILESCCCCCCCCCCCCSc1cc(N)cn[n+]1-c1ccccc1
InChIInChI=1S/C22H33N3S/c1-2-3-4-5-6-7-8-9-10-14-17-26-22-18-20(23)19-24-25(22)21-15-12-11-13-16-21/h11-13,15-16,18-19,23H,2-10,14,17H2,1H3/p+1
InChIKeyQSXGUBKQZXEHMR-UHFFFAOYSA-O
MW372.60 g/mol
LogP5.95
Rot. Bonds13

About 6-dodecylsulfanyl-1-phenylpyridazin-1-ium-4-amine

6-dodecylsulfanyl-1-phenylpyridazin-1-ium-4-amine (PubChem CID 70636539) has the molecular formula C22H34N3S+ and a molecular weight of 372.60 g/mol. Its IUPAC name is 6-dodecylsulfanyl-1-phenylpyridazin-1-ium-4-amine.

Molecular Properties

Compound Name6-dodecylsulfanyl-1-phenylpyridazin-1-ium-4-amine
PubChem CID70636539
Molecular FormulaC22H34N3S+
Molecular Weight372.60 g/mol
Exact Mass372.25
IUPAC Name6-dodecylsulfanyl-1-phenylpyridazin-1-ium-4-amine
SMILESCCCCCCCCCCCCSc1cc(N)cn[n+]1-c1ccccc1
InChIInChI=1S/C22H33N3S/c1-2-3-4-5-6-7-8-9-10-14-17-26-22-18-20(23)19-24-25(22)21-15-12-11-13-16-21/h11-13,15-16,18-19,23H,2-10,14,17H2,1H3/p+1
InChIKeyQSXGUBKQZXEHMR-UHFFFAOYSA-O
XLogP5.95
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.60
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-dodecylsulfanyl-1-phenylpyridazin-1-ium-4-amine?
The IUPAC name of 6-dodecylsulfanyl-1-phenylpyridazin-1-ium-4-amine (CID 70636539) is 6-dodecylsulfanyl-1-phenylpyridazin-1-ium-4-amine.
What is the SMILES notation for 6-dodecylsulfanyl-1-phenylpyridazin-1-ium-4-amine?
The canonical SMILES for 6-dodecylsulfanyl-1-phenylpyridazin-1-ium-4-amine is CCCCCCCCCCCCSc1cc(N)cn[n+]1-c1ccccc1.
What is the InChIKey of 6-dodecylsulfanyl-1-phenylpyridazin-1-ium-4-amine?
The InChIKey is QSXGUBKQZXEHMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H33N3S/c1-2-3-4-5-6-7-8-9-10-14-17-26-22-18-20(23)19-24-25(22)21-15-12-11-13-16-21/h11-13,15-16,18-19,23H,2-10,14,17H2,1H3/p+1.
What are the key properties of 6-dodecylsulfanyl-1-phenylpyridazin-1-ium-4-amine?
6-dodecylsulfanyl-1-phenylpyridazin-1-ium-4-amine has a molecular weight of 372.60 g/mol, XLogP of 5.95, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dodecylsulfanyl-1-phenylpyridazin-1-ium-4-amine is sourced from PubChem (CID 70636539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).