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

C21H43N2O+ — CID 20757978

IUPACdodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C21H42N2O/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/p+1
InChIKeyNEURGJZJDGOFSJ-UHFFFAOYSA-O
MW339.59 g/mol
LogP5.07
Rot. Bonds16

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

dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (PubChem CID 20757978) has the molecular formula C21H43N2O+ and a molecular weight of 339.59 g/mol. Its IUPAC name is dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Namedodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
PubChem CID20757978
Molecular FormulaC21H43N2O+
Molecular Weight339.59 g/mol
Exact Mass339.34
IUPAC Namedodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C21H42N2O/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/p+1
InChIKeyNEURGJZJDGOFSJ-UHFFFAOYSA-O
XLogP5.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.59
LogP ≤ 55.07
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?
The IUPAC name of dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (CID 20757978) is dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.
What is the SMILES notation for dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The canonical SMILES for dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is C=C(C)C(=O)NCCC[N+](C)(C)CCCCCCCCCCCC.
What is the InChIKey of dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The InChIKey is NEURGJZJDGOFSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H42N2O/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/p+1.
What are the key properties of dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium has a molecular weight of 339.59 g/mol, XLogP of 5.07, 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 is sourced from PubChem (CID 20757978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).