3-(1-aminopyridazin-1-ium-4-yl)-4-methyl-N-(1-phenylcyclopropyl)benzamide;2,4,6-trimethylbenzenesulfonate

C30H32N4O4S — CID 86662452

IUPAC3-(1-aminopyridazin-1-ium-4-yl)-4-methyl-N-(1-phenylcyclopropyl)benzamide;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1ccc(C(=O)NC2(c3ccccc3)CC2)cc1-c1cc[n+](N)nc1
InChIInChI=1S/C21H20N4O.C9H12O3S/c1-15-7-8-16(13-19(15)17-9-12-25(22)23-14-17)20(26)24-21(10-11-21)18-5-3-2-4-6-18;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h2-9,12-14H,10-11H2,1H3,(H2-,22,23,24,26);4-5H,1-3H3,(H,10,11,12)
InChIKeyCHHCFZUQZHEEFR-UHFFFAOYSA-N
MW544.68 g/mol
LogP3.99
Rot. Bonds5

About 3-(1-aminopyridazin-1-ium-4-yl)-4-methyl-N-(1-phenylcyclopropyl)benzamide;2,4,6-trimethylbenzenesulfonate

3-(1-aminopyridazin-1-ium-4-yl)-4-methyl-N-(1-phenylcyclopropyl)benzamide;2,4,6-trimethylbenzenesulfonate (PubChem CID 86662452) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 3-(1-aminopyridazin-1-ium-4-yl)-4-methyl-N-(1-phenylcyclopropyl)benzamide;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name3-(1-aminopyridazin-1-ium-4-yl)-4-methyl-N-(1-phenylcyclopropyl)benzamide;2,4,6-trimethylbenzenesulfonate
PubChem CID86662452
Molecular FormulaC30H32N4O4S
Molecular Weight544.68 g/mol
Exact Mass544.21
IUPAC Name3-(1-aminopyridazin-1-ium-4-yl)-4-methyl-N-(1-phenylcyclopropyl)benzamide;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1ccc(C(=O)NC2(c3ccccc3)CC2)cc1-c1cc[n+](N)nc1
InChIInChI=1S/C21H20N4O.C9H12O3S/c1-15-7-8-16(13-19(15)17-9-12-25(22)23-14-17)20(26)24-21(10-11-21)18-5-3-2-4-6-18;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h2-9,12-14H,10-11H2,1H3,(H2-,22,23,24,26);4-5H,1-3H3,(H,10,11,12)
InChIKeyCHHCFZUQZHEEFR-UHFFFAOYSA-N
XLogP3.99
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminopyridazin-1-ium-4-yl)-4-methyl-N-(1-phenylcyclopropyl)benzamide;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 3-(1-aminopyridazin-1-ium-4-yl)-4-methyl-N-(1-phenylcyclopropyl)benzamide;2,4,6-trimethylbenzenesulfonate (CID 86662452) is 3-(1-aminopyridazin-1-ium-4-yl)-4-methyl-N-(1-phenylcyclopropyl)benzamide;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 3-(1-aminopyridazin-1-ium-4-yl)-4-methyl-N-(1-phenylcyclopropyl)benzamide;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 3-(1-aminopyridazin-1-ium-4-yl)-4-methyl-N-(1-phenylcyclopropyl)benzamide;2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1ccc(C(=O)NC2(c3ccccc3)CC2)cc1-c1cc[n+](N)nc1.
What is the InChIKey of 3-(1-aminopyridazin-1-ium-4-yl)-4-methyl-N-(1-phenylcyclopropyl)benzamide;2,4,6-trimethylbenzenesulfonate?
The InChIKey is CHHCFZUQZHEEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O.C9H12O3S/c1-15-7-8-16(13-19(15)17-9-12-25(22)23-14-17)20(26)24-21(10-11-21)18-5-3-2-4-6-18;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h2-9,12-14H,10-11H2,1H3,(H2-,22,23,24,26);4-5H,1-3H3,(H,10,11,12).
What are the key properties of 3-(1-aminopyridazin-1-ium-4-yl)-4-methyl-N-(1-phenylcyclopropyl)benzamide;2,4,6-trimethylbenzenesulfonate?
3-(1-aminopyridazin-1-ium-4-yl)-4-methyl-N-(1-phenylcyclopropyl)benzamide;2,4,6-trimethylbenzenesulfonate has a molecular weight of 544.68 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminopyridazin-1-ium-4-yl)-4-methyl-N-(1-phenylcyclopropyl)benzamide;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 86662452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).