2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate

C21H42N2O3 — CID 162451206

IUPAC2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate
SMILES[H]/N=C(/CCC[N+](C)(C)CC(=O)[O-])OCCCCCCCCCCCCC
InChIInChI=1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-18-26-20(22)16-15-17-23(2,3)19-21(24)25/h22H,4-19H2,1-3H3/b22-20-
InChIKeyZKVFLXCLMHQOEV-XDOYNYLZSA-N
MW370.58 g/mol
LogP3.90
Rot. Bonds18

About 2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate

2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate (PubChem CID 162451206) has the molecular formula C21H42N2O3 and a molecular weight of 370.58 g/mol. Its IUPAC name is 2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate
PubChem CID162451206
Molecular FormulaC21H42N2O3
Molecular Weight370.58 g/mol
Exact Mass370.32
IUPAC Name2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate
SMILES[H]/N=C(/CCC[N+](C)(C)CC(=O)[O-])OCCCCCCCCCCCCC
InChIInChI=1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-18-26-20(22)16-15-17-23(2,3)19-21(24)25/h22H,4-19H2,1-3H3/b22-20-
InChIKeyZKVFLXCLMHQOEV-XDOYNYLZSA-N
XLogP3.90
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

heptyl octanimidate
CID 18721401
2-[dodecyl(dimethyl)azaniumyl]acetate
CID 172850444
4-dodecoxy-4-iminobutanoic acid
CID 174501852
2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate
CID 177398326
hexyl propanimidate
CID 148667462
(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride
CID 156594940
2-[hexadecoxycarbonyl(dimethyl)azaniumyl]acetate chloride
CID 90473135
tetradecyl propanimidate;hydrobromide
CID 173155619
(2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride
CID 156594939
(2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
CID 5237040
butanoate;didecyl(dimethyl)azanium
CID 175270974
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111

Frequently Asked Questions

What is the IUPAC name of 2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate?
The IUPAC name of 2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate (CID 162451206) is 2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate is [H]/N=C(/CCC[N+](C)(C)CC(=O)[O-])OCCCCCCCCCCCCC.
What is the InChIKey of 2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate?
The InChIKey is ZKVFLXCLMHQOEV-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-18-26-20(22)16-15-17-23(2,3)19-21(24)25/h22H,4-19H2,1-3H3/b22-20-.
What are the key properties of 2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate?
2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate has a molecular weight of 370.58 g/mol, XLogP of 3.90, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate is sourced from PubChem (CID 162451206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).