dimethyl-[2-(2-methylprop-2-enoylamino)propyl]-octadecylazanium bromide

C27H55BrN2O — CID 157429845

IUPACdimethyl-[2-(2-methylprop-2-enoylamino)propyl]-octadecylazanium bromide
SMILESC=C(C)C(=O)NC(C)C[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C27H54N2O.BrH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(5,6)24-26(4)28-27(30)25(2)3;/h26H,2,7-24H2,1,3-6H3;1H
InChIKeyMFNGXUJFNNCDFU-UHFFFAOYSA-N
MW503.65 g/mol
LogP4.41
Rot. Bonds21

About dimethyl-[2-(2-methylprop-2-enoylamino)propyl]-octadecylazanium bromide

dimethyl-[2-(2-methylprop-2-enoylamino)propyl]-octadecylazanium bromide (PubChem CID 157429845) has the molecular formula C27H55BrN2O and a molecular weight of 503.65 g/mol. Its IUPAC name is dimethyl-[2-(2-methylprop-2-enoylamino)propyl]-octadecylazanium bromide.

Molecular Properties

Compound Namedimethyl-[2-(2-methylprop-2-enoylamino)propyl]-octadecylazanium bromide
PubChem CID157429845
Molecular FormulaC27H55BrN2O
Molecular Weight503.65 g/mol
Exact Mass502.35
IUPAC Namedimethyl-[2-(2-methylprop-2-enoylamino)propyl]-octadecylazanium bromide
SMILESC=C(C)C(=O)NC(C)C[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C27H54N2O.BrH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(5,6)24-26(4)28-27(30)25(2)3;/h26H,2,7-24H2,1,3-6H3;1H
InChIKeyMFNGXUJFNNCDFU-UHFFFAOYSA-N
XLogP4.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.41
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

2-methyl-N-octan-2-ylprop-2-enamide
CID 54184108
2-methyl-N-tetradecan-2-ylprop-2-enamide
CID 91551786
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium
CID 87318996
triethyl-[2-(2-methylprop-2-enoylamino)propyl]azanium
CID 87943537
dodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
CID 139629172
dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium
CID 140958393
acetic acid;didecyl(dimethyl)azanium
CID 87374171
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346514
[4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium
CID 101147257
2,3-dicarboxypropyl-dodecyl-dimethylazanium
CID 88894436
decyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 166790156

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(2-methylprop-2-enoylamino)propyl]-octadecylazanium bromide?
The IUPAC name of dimethyl-[2-(2-methylprop-2-enoylamino)propyl]-octadecylazanium bromide (CID 157429845) is dimethyl-[2-(2-methylprop-2-enoylamino)propyl]-octadecylazanium bromide.
What is the SMILES notation for dimethyl-[2-(2-methylprop-2-enoylamino)propyl]-octadecylazanium bromide?
The canonical SMILES for dimethyl-[2-(2-methylprop-2-enoylamino)propyl]-octadecylazanium bromide is C=C(C)C(=O)NC(C)C[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Br-].
What is the InChIKey of dimethyl-[2-(2-methylprop-2-enoylamino)propyl]-octadecylazanium bromide?
The InChIKey is MFNGXUJFNNCDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N2O.BrH/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(5,6)24-26(4)28-27(30)25(2)3;/h26H,2,7-24H2,1,3-6H3;1H.
What are the key properties of dimethyl-[2-(2-methylprop-2-enoylamino)propyl]-octadecylazanium bromide?
dimethyl-[2-(2-methylprop-2-enoylamino)propyl]-octadecylazanium bromide has a molecular weight of 503.65 g/mol, XLogP of 4.41, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(2-methylprop-2-enoylamino)propyl]-octadecylazanium bromide is sourced from PubChem (CID 157429845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).