methyl sulfate;2-N,4-N,2-trimethyl-3,5-diphenyl-3H-1,2,4-triazol-2-ium-2,4-diamine

C18H25N5O4S — CID 157475342

IUPACmethyl sulfate;2-N,4-N,2-trimethyl-3,5-diphenyl-3H-1,2,4-triazol-2-ium-2,4-diamine
SMILESCNN1C(c2ccccc2)=N[N+](C)(NC)C1c1ccccc1.COS(=O)(=O)[O-]
InChIInChI=1S/C17H22N5.CH4O4S/c1-18-21-16(14-10-6-4-7-11-14)20-22(3,19-2)17(21)15-12-8-5-9-13-15;1-5-6(2,3)4/h4-13,17-19H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBVNCQUGMTJTMHE-UHFFFAOYSA-M
MW407.50 g/mol
LogP1.17
Rot. Bonds5

About methyl sulfate;2-N,4-N,2-trimethyl-3,5-diphenyl-3H-1,2,4-triazol-2-ium-2,4-diamine

methyl sulfate;2-N,4-N,2-trimethyl-3,5-diphenyl-3H-1,2,4-triazol-2-ium-2,4-diamine (PubChem CID 157475342) has the molecular formula C18H25N5O4S and a molecular weight of 407.50 g/mol. Its IUPAC name is methyl sulfate;2-N,4-N,2-trimethyl-3,5-diphenyl-3H-1,2,4-triazol-2-ium-2,4-diamine.

Molecular Properties

Compound Namemethyl sulfate;2-N,4-N,2-trimethyl-3,5-diphenyl-3H-1,2,4-triazol-2-ium-2,4-diamine
PubChem CID157475342
Molecular FormulaC18H25N5O4S
Molecular Weight407.50 g/mol
Exact Mass407.16
IUPAC Namemethyl sulfate;2-N,4-N,2-trimethyl-3,5-diphenyl-3H-1,2,4-triazol-2-ium-2,4-diamine
SMILESCNN1C(c2ccccc2)=N[N+](C)(NC)C1c1ccccc1.COS(=O)(=O)[O-]
InChIInChI=1S/C17H22N5.CH4O4S/c1-18-21-16(14-10-6-4-7-11-14)20-22(3,19-2)17(21)15-12-8-5-9-13-15;1-5-6(2,3)4/h4-13,17-19H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBVNCQUGMTJTMHE-UHFFFAOYSA-M
XLogP1.17
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl sulfate;2-N,4-N,2-trimethyl-3,5-diphenyl-3H-1,2,4-triazol-2-ium-2,4-diamine?
The IUPAC name of methyl sulfate;2-N,4-N,2-trimethyl-3,5-diphenyl-3H-1,2,4-triazol-2-ium-2,4-diamine (CID 157475342) is methyl sulfate;2-N,4-N,2-trimethyl-3,5-diphenyl-3H-1,2,4-triazol-2-ium-2,4-diamine.
What is the SMILES notation for methyl sulfate;2-N,4-N,2-trimethyl-3,5-diphenyl-3H-1,2,4-triazol-2-ium-2,4-diamine?
The canonical SMILES for methyl sulfate;2-N,4-N,2-trimethyl-3,5-diphenyl-3H-1,2,4-triazol-2-ium-2,4-diamine is CNN1C(c2ccccc2)=N[N+](C)(NC)C1c1ccccc1.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;2-N,4-N,2-trimethyl-3,5-diphenyl-3H-1,2,4-triazol-2-ium-2,4-diamine?
The InChIKey is BVNCQUGMTJTMHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22N5.CH4O4S/c1-18-21-16(14-10-6-4-7-11-14)20-22(3,19-2)17(21)15-12-8-5-9-13-15;1-5-6(2,3)4/h4-13,17-19H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;2-N,4-N,2-trimethyl-3,5-diphenyl-3H-1,2,4-triazol-2-ium-2,4-diamine?
methyl sulfate;2-N,4-N,2-trimethyl-3,5-diphenyl-3H-1,2,4-triazol-2-ium-2,4-diamine has a molecular weight of 407.50 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;2-N,4-N,2-trimethyl-3,5-diphenyl-3H-1,2,4-triazol-2-ium-2,4-diamine is sourced from PubChem (CID 157475342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).