4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate

C21H27NO4S — CID 6126

IUPAC4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBREMLQBSKCSNNH-UHFFFAOYSA-M
MW389.52 g/mol
LogP3.45
Rot. Bonds3

About 4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate

4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate (PubChem CID 6126) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate.

Molecular Properties

Compound Name4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate
PubChem CID6126
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBREMLQBSKCSNNH-UHFFFAOYSA-M
XLogP3.45
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate?
The IUPAC name of 4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate (CID 6126) is 4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate.
What is the SMILES notation for 4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate?
The canonical SMILES for 4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate is COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate?
The InChIKey is BREMLQBSKCSNNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate?
4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate has a molecular weight of 389.52 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydrylidene-1,1-dimethylpiperidin-1-ium;methyl sulfate is sourced from PubChem (CID 6126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).