N,N-dimethylprop-2-en-1-amine;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium;bromide;hydrobromide

C19H34Br2N2 — CID 173165953

IUPACN,N-dimethylprop-2-en-1-amine;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium;bromide;hydrobromide
SMILESBr.C=CCC(c1ccccc1)[N+](C)(C)CC.C=CCN(C)C.[Br-]
InChIInChI=1S/C14H22N.C5H11N.2BrH/c1-5-10-14(15(3,4)6-2)13-11-8-7-9-12-13;1-4-5-6(2)3;;/h5,7-9,11-12,14H,1,6,10H2,2-4H3;4H,1,5H2,2-3H3;2*1H/q+1;;;/p-1
InChIKeyKDFLAOFAUDJPGU-UHFFFAOYSA-M
MW450.30 g/mol
LogP1.72
Rot. Bonds7

About N,N-dimethylprop-2-en-1-amine;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium;bromide;hydrobromide

N,N-dimethylprop-2-en-1-amine;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium;bromide;hydrobromide (PubChem CID 173165953) has the molecular formula C19H34Br2N2 and a molecular weight of 450.30 g/mol. Its IUPAC name is N,N-dimethylprop-2-en-1-amine;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium;bromide;hydrobromide.

Molecular Properties

Compound NameN,N-dimethylprop-2-en-1-amine;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium;bromide;hydrobromide
PubChem CID173165953
Molecular FormulaC19H34Br2N2
Molecular Weight450.30 g/mol
Exact Mass448.11
IUPAC NameN,N-dimethylprop-2-en-1-amine;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium;bromide;hydrobromide
SMILESBr.C=CCC(c1ccccc1)[N+](C)(C)CC.C=CCN(C)C.[Br-]
InChIInChI=1S/C14H22N.C5H11N.2BrH/c1-5-10-14(15(3,4)6-2)13-11-8-7-9-12-13;1-4-5-6(2)3;;/h5,7-9,11-12,14H,1,6,10H2,2-4H3;4H,1,5H2,2-3H3;2*1H/q+1;;;/p-1
InChIKeyKDFLAOFAUDJPGU-UHFFFAOYSA-M
XLogP1.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexylsulfamate;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium
CID 87997530
ethyl-dimethyl-(1-phenylprop-2-enyl)azanium
CID 22066560
1,2-diphenylethyl-ethyl-dimethylazanium chloride
CID 175355972
chloromethylbenzene;N,N-dimethylprop-2-en-1-amine
CID 175261979
ethyl-dimethyl-(1-phenyloctadecyl)azanium
CID 140807107
ethyl-dimethyl-(1-phenylpentadecyl)azanium
CID 87218313
ethyl-dimethyl-(1-phenylhenicosyl)azanium
CID 140807119
ethyl-dimethyl-(1-phenylnonyl)azanium chloride
CID 88733458
ethyl-dimethyl-(1-phenylundecyl)azanium chloride
CID 140807120
N,N-dimethyl-3-phenylhex-5-en-1-amine;hydrochloride
CID 3046459
[(4S,5S)-5-phenylocta-1,7-dien-4-yl]benzene
CID 97429057
N,N-dimethyl-2-phenylpent-4-eneselenoamide
CID 11323079

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylprop-2-en-1-amine;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium;bromide;hydrobromide?
The IUPAC name of N,N-dimethylprop-2-en-1-amine;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium;bromide;hydrobromide (CID 173165953) is N,N-dimethylprop-2-en-1-amine;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium;bromide;hydrobromide.
What is the SMILES notation for N,N-dimethylprop-2-en-1-amine;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium;bromide;hydrobromide?
The canonical SMILES for N,N-dimethylprop-2-en-1-amine;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium;bromide;hydrobromide is Br.C=CCC(c1ccccc1)[N+](C)(C)CC.C=CCN(C)C.[Br-].
What is the InChIKey of N,N-dimethylprop-2-en-1-amine;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium;bromide;hydrobromide?
The InChIKey is KDFLAOFAUDJPGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22N.C5H11N.2BrH/c1-5-10-14(15(3,4)6-2)13-11-8-7-9-12-13;1-4-5-6(2)3;;/h5,7-9,11-12,14H,1,6,10H2,2-4H3;4H,1,5H2,2-3H3;2*1H/q+1;;;/p-1.
What are the key properties of N,N-dimethylprop-2-en-1-amine;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium;bromide;hydrobromide?
N,N-dimethylprop-2-en-1-amine;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium;bromide;hydrobromide has a molecular weight of 450.30 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylprop-2-en-1-amine;ethyl-dimethyl-(1-phenylbut-3-enyl)azanium;bromide;hydrobromide is sourced from PubChem (CID 173165953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).