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

C21H43BrN2O — CID 87379589

IUPACdodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C21H42N2O.BrH/c1-6-7-8-9-10-11-12-13-14-15-18-23(4,5)19-16-17-22-21(24)20(2)3;/h2,6-19H2,1,3-5H3;1H
InChIKeyZDQNVSVYXOKDGY-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.07
Rot. Bonds16

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

dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide (PubChem CID 87379589) has the molecular formula C21H43BrN2O and a molecular weight of 419.49 g/mol. Its IUPAC name is dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide.

Molecular Properties

Compound Namedodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
PubChem CID87379589
Molecular FormulaC21H43BrN2O
Molecular Weight419.49 g/mol
Exact Mass418.26
IUPAC Namedodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C21H42N2O.BrH/c1-6-7-8-9-10-11-12-13-14-15-18-23(4,5)19-16-17-22-21(24)20(2)3;/h2,6-19H2,1,3-5H3;1H
InChIKeyZDQNVSVYXOKDGY-UHFFFAOYSA-N
XLogP2.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide?
The IUPAC name of dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide (CID 87379589) is dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide.
What is the SMILES notation for dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide?
The canonical SMILES for dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide is C=C(C)C(=O)NCCC[N+](C)(C)CCCCCCCCCCCC.[Br-].
What is the InChIKey of dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide?
The InChIKey is ZDQNVSVYXOKDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O.BrH/c1-6-7-8-9-10-11-12-13-14-15-18-23(4,5)19-16-17-22-21(24)20(2)3;/h2,6-19H2,1,3-5H3;1H.
What are the key properties of dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide?
dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide has a molecular weight of 419.49 g/mol, XLogP of 2.07, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide is sourced from PubChem (CID 87379589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).