trimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium

C21H43N2O+ — CID 141026004

IUPACtrimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium
SMILESC=CC(=O)NC(CCCCCCCCCCCC)CC[N+](C)(C)C
InChIInChI=1S/C21H42N2O/c1-6-8-9-10-11-12-13-14-15-16-17-20(22-21(24)7-2)18-19-23(3,4)5/h7,20H,2,6,8-19H2,1,3-5H3/p+1
InChIKeyCOAFTJOAHXWLIF-UHFFFAOYSA-O
MW339.59 g/mol
LogP5.06
Rot. Bonds16

About trimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium

trimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium (PubChem CID 141026004) has the molecular formula C21H43N2O+ and a molecular weight of 339.59 g/mol. Its IUPAC name is trimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium
PubChem CID141026004
Molecular FormulaC21H43N2O+
Molecular Weight339.59 g/mol
Exact Mass339.34
IUPAC Nametrimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium
SMILESC=CC(=O)NC(CCCCCCCCCCCC)CC[N+](C)(C)C
InChIInChI=1S/C21H42N2O/c1-6-8-9-10-11-12-13-14-15-16-17-20(22-21(24)7-2)18-19-23(3,4)5/h7,20H,2,6,8-19H2,1,3-5H3/p+1
InChIKeyCOAFTJOAHXWLIF-UHFFFAOYSA-O
XLogP5.06
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 ≤ 55.06
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

N-tridecan-5-ylprop-2-enamide
CID 141277245
N-tetradecan-3-ylprop-2-enamide
CID 54185556
9-(prop-2-enoylamino)octadecanoic acid
CID 88669538
sulfane;N-tetradecan-2-ylprop-2-enamide
CID 161423391
CID 172681063
CID 172681063
2-(prop-2-enoylamino)undecane-1-sulfonic acid
CID 156701088
sodium 2-(prop-2-enoylamino)decane-1-sulfonate
CID 141391834
3,3-bis(prop-2-enoylamino)propyl-trimethylazanium
CID 87735347
potassium N-tetradecan-2-ylprop-2-enamide
CID 150704180
disodium;2-(prop-2-enoylamino)tetradecyl phosphate
CID 141476549
triethyl-[3-(prop-2-enoylamino)pentyl]azanium
CID 87943670
N-(3-aminoicosan-2-yl)prop-2-enamide;hydrobromide
CID 175049953

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium?
The IUPAC name of trimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium (CID 141026004) is trimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium.
What is the SMILES notation for trimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium?
The canonical SMILES for trimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium is C=CC(=O)NC(CCCCCCCCCCCC)CC[N+](C)(C)C.
What is the InChIKey of trimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium?
The InChIKey is COAFTJOAHXWLIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H42N2O/c1-6-8-9-10-11-12-13-14-15-16-17-20(22-21(24)7-2)18-19-23(3,4)5/h7,20H,2,6,8-19H2,1,3-5H3/p+1.
What are the key properties of trimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium?
trimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium has a molecular weight of 339.59 g/mol, XLogP of 5.06, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(prop-2-enoylamino)pentadecyl]azanium is sourced from PubChem (CID 141026004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).