5-amino-N,N-dimethyl-2-methylidenepentanamide;methyl benzenesulfonate

C15H24N2O4S — CID 122531703

IUPAC5-amino-N,N-dimethyl-2-methylidenepentanamide;methyl benzenesulfonate
SMILESC=C(CCCN)C(=O)N(C)C.COS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H16N2O.C7H8O3S/c1-7(5-4-6-9)8(11)10(2)3;1-10-11(8,9)7-5-3-2-4-6-7/h1,4-6,9H2,2-3H3;2-6H,1H3
InChIKeyKJEPJXUUNSPVPD-UHFFFAOYSA-N
MW328.43 g/mol
LogP1.39
Rot. Bonds6

About 5-amino-N,N-dimethyl-2-methylidenepentanamide;methyl benzenesulfonate

5-amino-N,N-dimethyl-2-methylidenepentanamide;methyl benzenesulfonate (PubChem CID 122531703) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is 5-amino-N,N-dimethyl-2-methylidenepentanamide;methyl benzenesulfonate.

Molecular Properties

Compound Name5-amino-N,N-dimethyl-2-methylidenepentanamide;methyl benzenesulfonate
PubChem CID122531703
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name5-amino-N,N-dimethyl-2-methylidenepentanamide;methyl benzenesulfonate
SMILESC=C(CCCN)C(=O)N(C)C.COS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H16N2O.C7H8O3S/c1-7(5-4-6-9)8(11)10(2)3;1-10-11(8,9)7-5-3-2-4-6-7/h1,4-6,9H2,2-3H3;2-6H,1H3
InChIKeyKJEPJXUUNSPVPD-UHFFFAOYSA-N
XLogP1.39
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N,N-dimethyl-2-methylidenepentanamide;methyl benzenesulfonate?
The IUPAC name of 5-amino-N,N-dimethyl-2-methylidenepentanamide;methyl benzenesulfonate (CID 122531703) is 5-amino-N,N-dimethyl-2-methylidenepentanamide;methyl benzenesulfonate.
What is the SMILES notation for 5-amino-N,N-dimethyl-2-methylidenepentanamide;methyl benzenesulfonate?
The canonical SMILES for 5-amino-N,N-dimethyl-2-methylidenepentanamide;methyl benzenesulfonate is C=C(CCCN)C(=O)N(C)C.COS(=O)(=O)c1ccccc1.
What is the InChIKey of 5-amino-N,N-dimethyl-2-methylidenepentanamide;methyl benzenesulfonate?
The InChIKey is KJEPJXUUNSPVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O.C7H8O3S/c1-7(5-4-6-9)8(11)10(2)3;1-10-11(8,9)7-5-3-2-4-6-7/h1,4-6,9H2,2-3H3;2-6H,1H3.
What are the key properties of 5-amino-N,N-dimethyl-2-methylidenepentanamide;methyl benzenesulfonate?
5-amino-N,N-dimethyl-2-methylidenepentanamide;methyl benzenesulfonate has a molecular weight of 328.43 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N,N-dimethyl-2-methylidenepentanamide;methyl benzenesulfonate is sourced from PubChem (CID 122531703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).