3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium

C37H76NO4+ — CID 23432881

IUPAC3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCOCC(C[N+](C)(C)CCCC(=O)O)OCCCCCCCCCCCCCC
InChIInChI=1S/C37H75NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-41-35-36(34-38(3,4)31-29-30-37(39)40)42-33-28-26-24-22-20-18-16-14-12-10-8-6-2/h36H,5-35H2,1-4H3/p+1
InChIKeyQGAYGGVOYDSLLF-UHFFFAOYSA-O
MW599.02 g/mol
LogP10.73
Rot. Bonds35

About 3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium

3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium (PubChem CID 23432881) has the molecular formula C37H76NO4+ and a molecular weight of 599.02 g/mol. Its IUPAC name is 3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium.

Molecular Properties

Compound Name3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium
PubChem CID23432881
Molecular FormulaC37H76NO4+
Molecular Weight599.02 g/mol
Exact Mass598.58
IUPAC Name3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCOCC(C[N+](C)(C)CCCC(=O)O)OCCCCCCCCCCCCCC
InChIInChI=1S/C37H75NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-41-35-36(34-38(3,4)31-29-30-37(39)40)42-33-28-26-24-22-20-18-16-14-12-10-8-6-2/h36H,5-35H2,1-4H3/p+1
InChIKeyQGAYGGVOYDSLLF-UHFFFAOYSA-O
XLogP10.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.02
LogP ≤ 510.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-acetyloxyethyl-(2,3-dihexoxypropyl)-dimethylazanium
CID 87254511
3-aminopropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium
CID 22501671
2,3-bis[(E)-heptadec-9-enoxy]propyl-(5-hydroxypentyl)-dimethylazanium
CID 71811919
2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87144070
5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid
CID 18633107
2,3-bis[(Z)-octadec-9-enoxy]propyl-(2-hydroxyethyl)-dimethylazanium bromide
CID 87298690
2-aminoethyl-[2,3-bis(octadec-9-enoxy)propyl]-dimethylazanium
CID 73158232
3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium
CID 88682003
(4-carboxy-2-tetradecoxybutyl)-trimethylazanium
CID 11349254
3-carboxypropyl-dimethyl-octadecylazanium
CID 11596115
2-[2-(2-hydroxyethoxy)ethoxy]ethyl-[3-[(Z)-icos-11-enoxy]-2-[(Z)-octadec-10-enoxy]propyl]-dimethylazanium
CID 142827904
2,3-bis[(Z)-octadec-9-enoxy]propyl-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-dimethylazanium
CID 24898475

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium?
The IUPAC name of 3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium (CID 23432881) is 3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium.
What is the SMILES notation for 3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium?
The canonical SMILES for 3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium is CCCCCCCCCCCCCCOCC(C[N+](C)(C)CCCC(=O)O)OCCCCCCCCCCCCCC.
What is the InChIKey of 3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium?
The InChIKey is QGAYGGVOYDSLLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H75NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-41-35-36(34-38(3,4)31-29-30-37(39)40)42-33-28-26-24-22-20-18-16-14-12-10-8-6-2/h36H,5-35H2,1-4H3/p+1.
What are the key properties of 3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium?
3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium has a molecular weight of 599.02 g/mol, XLogP of 10.73, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium is sourced from PubChem (CID 23432881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).