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

C23H47BrN2O — CID 139629172

IUPACdodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
SMILESC=C(C)C(=O)NCCC[N+](CC)(CC)CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C23H46N2O.BrH/c1-6-9-10-11-12-13-14-15-16-17-20-25(7-2,8-3)21-18-19-24-23(26)22(4)5;/h4,6-21H2,1-3,5H3;1H
InChIKeySADKMWRSZBGKHE-UHFFFAOYSA-N
MW447.55 g/mol
LogP2.85
Rot. Bonds18

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

dodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide (PubChem CID 139629172) has the molecular formula C23H47BrN2O and a molecular weight of 447.55 g/mol. Its IUPAC name is dodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide.

Molecular Properties

Compound Namedodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
PubChem CID139629172
Molecular FormulaC23H47BrN2O
Molecular Weight447.55 g/mol
Exact Mass446.29
IUPAC Namedodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
SMILESC=C(C)C(=O)NCCC[N+](CC)(CC)CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C23H46N2O.BrH/c1-6-9-10-11-12-13-14-15-16-17-20-25(7-2,8-3)21-18-19-24-23(26)22(4)5;/h4,6-21H2,1-3,5H3;1H
InChIKeySADKMWRSZBGKHE-UHFFFAOYSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 52.85
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

dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium
CID 87318996
N-icosyl-2-methylprop-2-enamide
CID 22336363
triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 18000449
benzyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
CID 155773846
2-methyl-N-[3-(pentylamino)propyl]prop-2-enamide
CID 87504173
2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide
CID 176871830
diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 139884591
diethyl-heptyl-octylazanium bromide
CID 88763250
trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
N-butyl-2-methylprop-2-enamide;2-methylbut-2-ene
CID 174789419
12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide
CID 167613154
2-methyl-N-(4-pentoxybutyl)prop-2-enamide
CID 102118160

Frequently Asked Questions

What is the IUPAC name of dodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide?
The IUPAC name of dodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide (CID 139629172) is dodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide.
What is the SMILES notation for dodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide?
The canonical SMILES for dodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide is C=C(C)C(=O)NCCC[N+](CC)(CC)CCCCCCCCCCCC.[Br-].
What is the InChIKey of dodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide?
The InChIKey is SADKMWRSZBGKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2O.BrH/c1-6-9-10-11-12-13-14-15-16-17-20-25(7-2,8-3)21-18-19-24-23(26)22(4)5;/h4,6-21H2,1-3,5H3;1H.
What are the key properties of dodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide?
dodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide has a molecular weight of 447.55 g/mol, XLogP of 2.85, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide is sourced from PubChem (CID 139629172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).