2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium

C13H24NO4+ — CID 172766453

IUPAC2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium
SMILESC=C(C)C(=O)OCCCC[N+](C)(C)CCC(=O)O
InChIInChI=1S/C13H23NO4/c1-11(2)13(17)18-10-6-5-8-14(3,4)9-7-12(15)16/h1,5-10H2,2-4H3/p+1
InChIKeyMJKIUVUBGREOQQ-UHFFFAOYSA-O
MW258.34 g/mol
LogP1.44
Rot. Bonds9

About 2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium

2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium (PubChem CID 172766453) has the molecular formula C13H24NO4+ and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium.

Molecular Properties

Compound Name2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium
PubChem CID172766453
Molecular FormulaC13H24NO4+
Molecular Weight258.34 g/mol
Exact Mass258.17
IUPAC Name2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium
SMILESC=C(C)C(=O)OCCCC[N+](C)(C)CCC(=O)O
InChIInChI=1S/C13H23NO4/c1-11(2)13(17)18-10-6-5-8-14(3,4)9-7-12(15)16/h1,5-10H2,2-4H3/p+1
InChIKeyMJKIUVUBGREOQQ-UHFFFAOYSA-O
XLogP1.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-[dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azaniumyl]pentanoate
CID 172718201
9-(2-methylprop-2-enoyloxy)nonanoic acid
CID 58887171
14-(2-methylprop-2-enoyloxy)tetradecanoic acid
CID 139687613
butyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 139894446
trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 22327734
dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]-propylazanium bromide
CID 88686669
dodecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 15616472
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium
CID 139823019
4-carboxybutyl-methyl-bis[2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl]azanium
CID 158601031
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium?
The IUPAC name of 2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium (CID 172766453) is 2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium.
What is the SMILES notation for 2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium?
The canonical SMILES for 2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium is C=C(C)C(=O)OCCCC[N+](C)(C)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium?
The InChIKey is MJKIUVUBGREOQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23NO4/c1-11(2)13(17)18-10-6-5-8-14(3,4)9-7-12(15)16/h1,5-10H2,2-4H3/p+1.
What are the key properties of 2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium?
2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium has a molecular weight of 258.34 g/mol, XLogP of 1.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium is sourced from PubChem (CID 172766453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).