benzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide

C18H29BrN2O — CID 155773846

IUPACbenzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
SMILESC=C(C)C(=O)NCCC[N+](CC)(CC)Cc1ccccc1.[Br-]
InChIInChI=1S/C18H28N2O.BrH/c1-5-20(6-2,15-17-11-8-7-9-12-17)14-10-13-19-18(21)16(3)4;/h7-9,11-12H,3,5-6,10,13-15H2,1-2,4H3;1H
InChIKeyRMWLXIYORSMHPR-UHFFFAOYSA-N
MW369.35 g/mol
LogP0.13
Rot. Bonds9

About benzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide

benzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide (PubChem CID 155773846) has the molecular formula C18H29BrN2O and a molecular weight of 369.35 g/mol. Its IUPAC name is benzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide.

Molecular Properties

Compound Namebenzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
PubChem CID155773846
Molecular FormulaC18H29BrN2O
Molecular Weight369.35 g/mol
Exact Mass368.15
IUPAC Namebenzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
SMILESC=C(C)C(=O)NCCC[N+](CC)(CC)Cc1ccccc1.[Br-]
InChIInChI=1S/C18H28N2O.BrH/c1-5-20(6-2,15-17-11-8-7-9-12-17)14-10-13-19-18(21)16(3)4;/h7-9,11-12H,3,5-6,10,13-15H2,1-2,4H3;1H
InChIKeyRMWLXIYORSMHPR-UHFFFAOYSA-N
XLogP0.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

benzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide
CID 155773845
dodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
CID 139629172
triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 18000449
(4-butan-2-ylphenyl)methyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 20764924
tris(benzyl(triethyl)azanium);tribromide
CID 86596066
benzyl-diethyl-octylazanium bromide
CID 71430300
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
benzyl-[3-(2-methylprop-2-enoyloxy)propyl]-dipropylazanium chloride
CID 87839799
N-benzyl-2-methylprop-2-enamide;hydrazine
CID 157480946
benzyl(triethyl)azanium;prop-2-enamide;bromide
CID 88664409
2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid
CID 76991316
potassium;benzyl(triethyl)azanium;carbonic acid;hydride;hydrobromide
CID 174844713

Frequently Asked Questions

What is the IUPAC name of benzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide?
The IUPAC name of benzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide (CID 155773846) is benzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide.
What is the SMILES notation for benzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide?
The canonical SMILES for benzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide is C=C(C)C(=O)NCCC[N+](CC)(CC)Cc1ccccc1.[Br-].
What is the InChIKey of benzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide?
The InChIKey is RMWLXIYORSMHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O.BrH/c1-5-20(6-2,15-17-11-8-7-9-12-17)14-10-13-19-18(21)16(3)4;/h7-9,11-12H,3,5-6,10,13-15H2,1-2,4H3;1H.
What are the key properties of benzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide?
benzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide has a molecular weight of 369.35 g/mol, XLogP of 0.13, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide is sourced from PubChem (CID 155773846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).