2-[methyl-[3-[methyl-bis(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl]-(2-oxidoethyl)azaniumyl]ethanolate

C43H86N2O6 — CID 46240984

IUPAC2-[methyl-[3-[methyl-bis(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl]-(2-oxidoethyl)azaniumyl]ethanolate
SMILESCCCCCCCCCCCCCCOC(=O)CC[N+](C)(CCC[N+](C)(CC[O-])CC[O-])CCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C43H86N2O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-40-50-42(48)30-34-44(3,32-29-33-45(4,36-38-46)37-39-47)35-31-43(49)51-41-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-41H2,1-4H3
InChIKeyAZCDPLQZUYOCOG-UHFFFAOYSA-N
MW727.17 g/mol
LogP8.26
Rot. Bonds40

About 2-[methyl-[3-[methyl-bis(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl]-(2-oxidoethyl)azaniumyl]ethanolate

2-[methyl-[3-[methyl-bis(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl]-(2-oxidoethyl)azaniumyl]ethanolate (PubChem CID 46240984) has the molecular formula C43H86N2O6 and a molecular weight of 727.17 g/mol. Its IUPAC name is 2-[methyl-[3-[methyl-bis(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl]-(2-oxidoethyl)azaniumyl]ethanolate.

Molecular Properties

Compound Name2-[methyl-[3-[methyl-bis(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl]-(2-oxidoethyl)azaniumyl]ethanolate
PubChem CID46240984
Molecular FormulaC43H86N2O6
Molecular Weight727.17 g/mol
Exact Mass726.65
IUPAC Name2-[methyl-[3-[methyl-bis(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl]-(2-oxidoethyl)azaniumyl]ethanolate
SMILESCCCCCCCCCCCCCCOC(=O)CC[N+](C)(CCC[N+](C)(CC[O-])CC[O-])CCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C43H86N2O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-40-50-42(48)30-34-44(3,32-29-33-45(4,36-38-46)37-39-47)35-31-43(49)51-41-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-41H2,1-4H3
InChIKeyAZCDPLQZUYOCOG-UHFFFAOYSA-N
XLogP8.26
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.17
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[dimethyl-(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl-methyl-(2-oxidoethyl)azaniumyl]ethanolate
CID 46240982
2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium
CID 102127020
pentadecyl butanoate
CID 560582
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium
CID 57109642
butane;dodecyl butanoate
CID 91569021
pentyl butanoate
CID 10890
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
4-butanoyloxybutyl heptanoate
CID 176849500
nonyl 3-hydroxypropanoate
CID 139821975

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-[methyl-bis(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl]-(2-oxidoethyl)azaniumyl]ethanolate?
The IUPAC name of 2-[methyl-[3-[methyl-bis(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl]-(2-oxidoethyl)azaniumyl]ethanolate (CID 46240984) is 2-[methyl-[3-[methyl-bis(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl]-(2-oxidoethyl)azaniumyl]ethanolate.
What is the SMILES notation for 2-[methyl-[3-[methyl-bis(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl]-(2-oxidoethyl)azaniumyl]ethanolate?
The canonical SMILES for 2-[methyl-[3-[methyl-bis(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl]-(2-oxidoethyl)azaniumyl]ethanolate is CCCCCCCCCCCCCCOC(=O)CC[N+](C)(CCC[N+](C)(CC[O-])CC[O-])CCC(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of 2-[methyl-[3-[methyl-bis(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl]-(2-oxidoethyl)azaniumyl]ethanolate?
The InChIKey is AZCDPLQZUYOCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86N2O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-40-50-42(48)30-34-44(3,32-29-33-45(4,36-38-46)37-39-47)35-31-43(49)51-41-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-41H2,1-4H3.
What are the key properties of 2-[methyl-[3-[methyl-bis(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl]-(2-oxidoethyl)azaniumyl]ethanolate?
2-[methyl-[3-[methyl-bis(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl]-(2-oxidoethyl)azaniumyl]ethanolate has a molecular weight of 727.17 g/mol, XLogP of 8.26, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-[methyl-bis(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl]-(2-oxidoethyl)azaniumyl]ethanolate is sourced from PubChem (CID 46240984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).