6-ethylsulfanyl-N,N-dimethyl-1-phenylpyridazin-1-ium-4-amine perchlorate

C14H18ClN3O4S — CID 88819569

IUPAC6-ethylsulfanyl-N,N-dimethyl-1-phenylpyridazin-1-ium-4-amine perchlorate
SMILESCCSc1cc(N(C)C)cn[n+]1-c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H18N3S.ClHO4/c1-4-18-14-10-13(16(2)3)11-15-17(14)12-8-6-5-7-9-12;2-1(3,4)5/h5-11H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyUMLKPQJTGIBLEH-UHFFFAOYSA-M
MW359.84 g/mol
LogP-2.22
Rot. Bonds4

About 6-ethylsulfanyl-N,N-dimethyl-1-phenylpyridazin-1-ium-4-amine perchlorate

6-ethylsulfanyl-N,N-dimethyl-1-phenylpyridazin-1-ium-4-amine perchlorate (PubChem CID 88819569) has the molecular formula C14H18ClN3O4S and a molecular weight of 359.84 g/mol. Its IUPAC name is 6-ethylsulfanyl-N,N-dimethyl-1-phenylpyridazin-1-ium-4-amine perchlorate.

Molecular Properties

Compound Name6-ethylsulfanyl-N,N-dimethyl-1-phenylpyridazin-1-ium-4-amine perchlorate
PubChem CID88819569
Molecular FormulaC14H18ClN3O4S
Molecular Weight359.84 g/mol
Exact Mass359.07
IUPAC Name6-ethylsulfanyl-N,N-dimethyl-1-phenylpyridazin-1-ium-4-amine perchlorate
SMILESCCSc1cc(N(C)C)cn[n+]1-c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H18N3S.ClHO4/c1-4-18-14-10-13(16(2)3)11-15-17(14)12-8-6-5-7-9-12;2-1(3,4)5/h5-11H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyUMLKPQJTGIBLEH-UHFFFAOYSA-M
XLogP-2.22
TPSA112.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 5-2.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-N,N-dimethyl-1-phenylpyridazin-1-ium-4-amine perchlorate?
The IUPAC name of 6-ethylsulfanyl-N,N-dimethyl-1-phenylpyridazin-1-ium-4-amine perchlorate (CID 88819569) is 6-ethylsulfanyl-N,N-dimethyl-1-phenylpyridazin-1-ium-4-amine perchlorate.
What is the SMILES notation for 6-ethylsulfanyl-N,N-dimethyl-1-phenylpyridazin-1-ium-4-amine perchlorate?
The canonical SMILES for 6-ethylsulfanyl-N,N-dimethyl-1-phenylpyridazin-1-ium-4-amine perchlorate is CCSc1cc(N(C)C)cn[n+]1-c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 6-ethylsulfanyl-N,N-dimethyl-1-phenylpyridazin-1-ium-4-amine perchlorate?
The InChIKey is UMLKPQJTGIBLEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18N3S.ClHO4/c1-4-18-14-10-13(16(2)3)11-15-17(14)12-8-6-5-7-9-12;2-1(3,4)5/h5-11H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 6-ethylsulfanyl-N,N-dimethyl-1-phenylpyridazin-1-ium-4-amine perchlorate?
6-ethylsulfanyl-N,N-dimethyl-1-phenylpyridazin-1-ium-4-amine perchlorate has a molecular weight of 359.84 g/mol, XLogP of -2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-N,N-dimethyl-1-phenylpyridazin-1-ium-4-amine perchlorate is sourced from PubChem (CID 88819569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).