azane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium

C14H29ClN3O2+ — CID 174955703

IUPACazane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium
SMILESC=CC(=O)C[N+](C)(C)CCCNC(=O)C(=C)C.CCl.N
InChIInChI=1S/C13H22N2O2.CH3Cl.H3N/c1-6-12(16)10-15(4,5)9-7-8-14-13(17)11(2)3;1-2;/h6H,1-2,7-10H2,3-5H3;1H3;1H3/p+1
InChIKeyKNJFRPSAUARUOA-UHFFFAOYSA-O
MW306.86 g/mol
LogP1.92
Rot. Bonds8

About azane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium

azane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium (PubChem CID 174955703) has the molecular formula C14H29ClN3O2+ and a molecular weight of 306.86 g/mol. Its IUPAC name is azane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium.

Molecular Properties

Compound Nameazane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium
PubChem CID174955703
Molecular FormulaC14H29ClN3O2+
Molecular Weight306.86 g/mol
Exact Mass306.19
IUPAC Nameazane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium
SMILESC=CC(=O)C[N+](C)(C)CCCNC(=O)C(=C)C.CCl.N
InChIInChI=1S/C13H22N2O2.CH3Cl.H3N/c1-6-12(16)10-15(4,5)9-7-8-14-13(17)11(2)3;1-2;/h6H,1-2,7-10H2,3-5H3;1H3;1H3/p+1
InChIKeyKNJFRPSAUARUOA-UHFFFAOYSA-O
XLogP1.92
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.86
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium
CID 87318996
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 89186109
N,N-dimethyl-3-(2-methylprop-2-enoylamino)propan-1-amine oxide
CID 87182014
azanium;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;dichloride
CID 172822274
3-aminopropyl-dimethyl-(2-oxobut-3-enyl)azanium
CID 135333013
2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate
CID 118856655
12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide
CID 167613154
N-[3-(dimethylamino)propyl]prop-2-enamide;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 175755238
8-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]octane-1-sulfonate
CID 122622583
4-[[2-[dimethyl(trimethylsilyloxy)silyl]ethyl-dimethylsilyl]oxy-dimethylsilyl]butyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;hydrobromide
CID 157309870

Frequently Asked Questions

What is the IUPAC name of azane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium?
The IUPAC name of azane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium (CID 174955703) is azane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium.
What is the SMILES notation for azane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium?
The canonical SMILES for azane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium is C=CC(=O)C[N+](C)(C)CCCNC(=O)C(=C)C.CCl.N.
What is the InChIKey of azane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium?
The InChIKey is KNJFRPSAUARUOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H22N2O2.CH3Cl.H3N/c1-6-12(16)10-15(4,5)9-7-8-14-13(17)11(2)3;1-2;/h6H,1-2,7-10H2,3-5H3;1H3;1H3/p+1.
What are the key properties of azane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium?
azane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium has a molecular weight of 306.86 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium is sourced from PubChem (CID 174955703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).