N-propan-2-ylprop-2-enamide;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride

C15H30ClN3O2 — CID 175371989

IUPACN-propan-2-ylprop-2-enamide;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride
SMILESC=CC(=O)NC(C)C.C=CC(=O)NCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H18N2O.C6H11NO.ClH/c1-5-9(12)10-7-6-8-11(2,3)4;1-4-6(8)7-5(2)3;/h5H,1,6-8H2,2-4H3;4-5H,1H2,2-3H3,(H,7,8);1H
InChIKeyMLSCWVNPYXRZBP-UHFFFAOYSA-N
MW319.88 g/mol
LogP-1.91
Rot. Bonds7

About N-propan-2-ylprop-2-enamide;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride

N-propan-2-ylprop-2-enamide;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride (PubChem CID 175371989) has the molecular formula C15H30ClN3O2 and a molecular weight of 319.88 g/mol. Its IUPAC name is N-propan-2-ylprop-2-enamide;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride.

Molecular Properties

Compound NameN-propan-2-ylprop-2-enamide;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride
PubChem CID175371989
Molecular FormulaC15H30ClN3O2
Molecular Weight319.88 g/mol
Exact Mass319.20
IUPAC NameN-propan-2-ylprop-2-enamide;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride
SMILESC=CC(=O)NC(C)C.C=CC(=O)NCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H18N2O.C6H11NO.ClH/c1-5-9(12)10-7-6-8-11(2,3)4;1-4-6(8)7-5(2)3;/h5H,1,6-8H2,2-4H3;4-5H,1H2,2-3H3,(H,7,8);1H
InChIKeyMLSCWVNPYXRZBP-UHFFFAOYSA-N
XLogP-1.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.88
LogP ≤ 5-1.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride
CID 158028847
sodium N-propan-2-ylprop-2-enamide
CID 19004870
sodium;hydride;N-propan-2-ylprop-2-enamide
CID 173347226
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-[3-(dimethylamino)propyl]prop-2-enamide;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 175755238
(2-hydroxy-1-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 175760062
3-[dimethyl-[3-(prop-2-enoylamino)propyl]phosphaniumyl]propyl-dimethyl-[3-(prop-2-enoylamino)propyl]phosphanium
CID 162769514
3,3-bis(prop-2-enoylamino)propyl-trimethylazanium
CID 87735347
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N-(5-methyl-4-oxoheptyl)prop-2-enamide
CID 159101559
N-(ethoxymethyl)prop-2-enamide;N-propan-2-ylprop-2-enamide
CID 87880276
bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate
CID 141071800

Frequently Asked Questions

What is the IUPAC name of N-propan-2-ylprop-2-enamide;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride?
The IUPAC name of N-propan-2-ylprop-2-enamide;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride (CID 175371989) is N-propan-2-ylprop-2-enamide;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride.
What is the SMILES notation for N-propan-2-ylprop-2-enamide;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride?
The canonical SMILES for N-propan-2-ylprop-2-enamide;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride is C=CC(=O)NC(C)C.C=CC(=O)NCCC[N+](C)(C)C.[Cl-].
What is the InChIKey of N-propan-2-ylprop-2-enamide;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride?
The InChIKey is MLSCWVNPYXRZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O.C6H11NO.ClH/c1-5-9(12)10-7-6-8-11(2,3)4;1-4-6(8)7-5(2)3;/h5H,1,6-8H2,2-4H3;4-5H,1H2,2-3H3,(H,7,8);1H.
What are the key properties of N-propan-2-ylprop-2-enamide;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride?
N-propan-2-ylprop-2-enamide;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride has a molecular weight of 319.88 g/mol, XLogP of -1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-ylprop-2-enamide;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride is sourced from PubChem (CID 175371989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).