3-(dimethylamino)-2-methylidenepentanamide;methyl hydrogen sulfite

C9H20N2O4S — CID 146301735

IUPAC3-(dimethylamino)-2-methylidenepentanamide;methyl hydrogen sulfite
SMILESC=C(C(N)=O)C(CC)N(C)C.COS(=O)O
InChIInChI=1S/C8H16N2O.CH4O3S/c1-5-7(10(3)4)6(2)8(9)11;1-4-5(2)3/h7H,2,5H2,1,3-4H3,(H2,9,11);1H3,(H,2,3)
InChIKeyCBJPFZGRRFUXOC-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.14
Rot. Bonds5

About 3-(dimethylamino)-2-methylidenepentanamide;methyl hydrogen sulfite

3-(dimethylamino)-2-methylidenepentanamide;methyl hydrogen sulfite (PubChem CID 146301735) has the molecular formula C9H20N2O4S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-(dimethylamino)-2-methylidenepentanamide;methyl hydrogen sulfite.

Molecular Properties

Compound Name3-(dimethylamino)-2-methylidenepentanamide;methyl hydrogen sulfite
PubChem CID146301735
Molecular FormulaC9H20N2O4S
Molecular Weight252.34 g/mol
Exact Mass252.11
IUPAC Name3-(dimethylamino)-2-methylidenepentanamide;methyl hydrogen sulfite
SMILESC=C(C(N)=O)C(CC)N(C)C.COS(=O)O
InChIInChI=1S/C8H16N2O.CH4O3S/c1-5-7(10(3)4)6(2)8(9)11;1-4-5(2)3/h7H,2,5H2,1,3-4H3,(H2,9,11);1H3,(H,2,3)
InChIKeyCBJPFZGRRFUXOC-UHFFFAOYSA-N
XLogP0.14
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(dimethylamino)-2-methylidenepentanamide;methyl hydrogen sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-methylidenepentanamide;methyl hydrogen sulfite?
The IUPAC name of 3-(dimethylamino)-2-methylidenepentanamide;methyl hydrogen sulfite (CID 146301735) is 3-(dimethylamino)-2-methylidenepentanamide;methyl hydrogen sulfite.
What is the SMILES notation for 3-(dimethylamino)-2-methylidenepentanamide;methyl hydrogen sulfite?
The canonical SMILES for 3-(dimethylamino)-2-methylidenepentanamide;methyl hydrogen sulfite is C=C(C(N)=O)C(CC)N(C)C.COS(=O)O.
What is the InChIKey of 3-(dimethylamino)-2-methylidenepentanamide;methyl hydrogen sulfite?
The InChIKey is CBJPFZGRRFUXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O.CH4O3S/c1-5-7(10(3)4)6(2)8(9)11;1-4-5(2)3/h7H,2,5H2,1,3-4H3,(H2,9,11);1H3,(H,2,3).
What are the key properties of 3-(dimethylamino)-2-methylidenepentanamide;methyl hydrogen sulfite?
3-(dimethylamino)-2-methylidenepentanamide;methyl hydrogen sulfite has a molecular weight of 252.34 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-methylidenepentanamide;methyl hydrogen sulfite is sourced from PubChem (CID 146301735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).