N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid

C9H20N2O4S — CID 175014002

IUPACN-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid
SMILESC=CC(=O)NCCCN.CCCS(=O)(=O)O
InChIInChI=1S/C6H12N2O.C3H8O3S/c1-2-6(9)8-5-3-4-7;1-2-3-7(4,5)6/h2H,1,3-5,7H2,(H,8,9);2-3H2,1H3,(H,4,5,6)
InChIKeyKPQAQALZXDWKRN-UHFFFAOYSA-N
MW252.34 g/mol
LogP-0.08
Rot. Bonds6

About N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid

N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid (PubChem CID 175014002) has the molecular formula C9H20N2O4S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid.

Molecular Properties

Compound NameN-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid
PubChem CID175014002
Molecular FormulaC9H20N2O4S
Molecular Weight252.34 g/mol
Exact Mass252.11
IUPAC NameN-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid
SMILESC=CC(=O)NCCCN.CCCS(=O)(=O)O
InChIInChI=1S/C6H12N2O.C3H8O3S/c1-2-6(9)8-5-3-4-7;1-2-3-7(4,5)6/h2H,1,3-5,7H2,(H,8,9);2-3H2,1H3,(H,4,5,6)
InChIKeyKPQAQALZXDWKRN-UHFFFAOYSA-N
XLogP-0.08
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-(3-aminopropyl)prop-2-enamide;chloromethane
CID 126509380
8-(prop-2-enoylamino)octane-1-sulfonic acid
CID 21454264
acetic acid;N-(3-aminopropyl)prop-2-enamide
CID 173132431
N-(4-aminobutyl)prop-2-enamide;hydrochloride
CID 19429106
3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium
CID 134346586
N-heptadecylprop-2-enamide
CID 20727742
propane-1,3-diamine;propane-1-sulfonic acid
CID 88791718
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-butylprop-2-enamide;hydrofluoride
CID 174533496
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N-[4-(propylamino)butyl]prop-2-enamide
CID 87503940
carbonic acid;N-hexylprop-2-enamide
CID 22445987

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid?
The IUPAC name of N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid (CID 175014002) is N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid.
What is the SMILES notation for N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid?
The canonical SMILES for N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid is C=CC(=O)NCCCN.CCCS(=O)(=O)O.
What is the InChIKey of N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid?
The InChIKey is KPQAQALZXDWKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O.C3H8O3S/c1-2-6(9)8-5-3-4-7;1-2-3-7(4,5)6/h2H,1,3-5,7H2,(H,8,9);2-3H2,1H3,(H,4,5,6).
What are the key properties of N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid?
N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid has a molecular weight of 252.34 g/mol, XLogP of -0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid is sourced from PubChem (CID 175014002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).