3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium

C15H31N2O4S+ — CID 134346586

IUPAC3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium
SMILESC=CC(=O)NCCC[N+](CCC)(CCC)CCCS(=O)(=O)O
InChIInChI=1S/C15H30N2O4S/c1-4-10-17(11-5-2,13-8-14-22(19,20)21)12-7-9-16-15(18)6-3/h6H,3-5,7-14H2,1-2H3,(H-,16,18,19,20,21)/p+1
InChIKeyDDBSJDDKPCLYOF-UHFFFAOYSA-O
MW335.49 g/mol
LogP1.59
Rot. Bonds13

About 3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium

3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium (PubChem CID 134346586) has the molecular formula C15H31N2O4S+ and a molecular weight of 335.49 g/mol. Its IUPAC name is 3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium
PubChem CID134346586
Molecular FormulaC15H31N2O4S+
Molecular Weight335.49 g/mol
Exact Mass335.20
IUPAC Name3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium
SMILESC=CC(=O)NCCC[N+](CCC)(CCC)CCCS(=O)(=O)O
InChIInChI=1S/C15H30N2O4S/c1-4-10-17(11-5-2,13-8-14-22(19,20)21)12-7-9-16-15(18)6-3/h6H,3-5,7-14H2,1-2H3,(H-,16,18,19,20,21)/p+1
InChIKeyDDBSJDDKPCLYOF-UHFFFAOYSA-O
XLogP1.59
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
CID 118143888
8-(prop-2-enoylamino)octane-1-sulfonic acid
CID 21454264
N-(3-aminopropyl)prop-2-enamide;propane-1-sulfonic acid
CID 175014002
N-heptadecylprop-2-enamide
CID 20727742
3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium
CID 134346654
carbonic acid;N-hexylprop-2-enamide
CID 22445987
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 88775284
bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate
CID 141071800
tri(pentadecyl)-(3-sulfopropyl)azanium
CID 101285425
N-butylprop-2-enamide;hydrofluoride
CID 174533496
3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
CID 118143737

Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium?
The IUPAC name of 3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium (CID 134346586) is 3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium?
The canonical SMILES for 3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium is C=CC(=O)NCCC[N+](CCC)(CCC)CCCS(=O)(=O)O.
What is the InChIKey of 3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium?
The InChIKey is DDBSJDDKPCLYOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H30N2O4S/c1-4-10-17(11-5-2,13-8-14-22(19,20)21)12-7-9-16-15(18)6-3/h6H,3-5,7-14H2,1-2H3,(H-,16,18,19,20,21)/p+1.
What are the key properties of 3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium?
3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium has a molecular weight of 335.49 g/mol, XLogP of 1.59, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 134346586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).