2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium

C37H74NO5+ — CID 102127020

IUPAC2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium
SMILESCCCCCCCCCCCCCCOC(=O)CC[N+](C)(CCO)CCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C37H74NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-34-42-36(40)28-30-38(3,32-33-39)31-29-37(41)43-35-27-25-23-21-19-17-15-13-11-9-7-5-2/h39H,4-35H2,1-3H3/q+1
InChIKeyJGCMQJQNXSOJRU-UHFFFAOYSA-N
MW613.00 g/mol
LogP9.69
Rot. Bonds34

About 2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium

2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium (PubChem CID 102127020) has the molecular formula C37H74NO5+ and a molecular weight of 613.00 g/mol. Its IUPAC name is 2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium.

Molecular Properties

Compound Name2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium
PubChem CID102127020
Molecular FormulaC37H74NO5+
Molecular Weight613.00 g/mol
Exact Mass612.56
IUPAC Name2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium
SMILESCCCCCCCCCCCCCCOC(=O)CC[N+](C)(CCO)CCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C37H74NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-34-42-36(40)28-30-38(3,32-33-39)31-29-37(41)43-35-27-25-23-21-19-17-15-13-11-9-7-5-2/h39H,4-35H2,1-3H3/q+1
InChIKeyJGCMQJQNXSOJRU-UHFFFAOYSA-N
XLogP9.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.00
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium
CID 167387721
bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide
CID 142652689
bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
CID 87165402
nonyl 3-hydroxypropanoate
CID 139821975
2-[methyl-[3-[methyl-bis(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl]-(2-oxidoethyl)azaniumyl]ethanolate
CID 46240984
3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium
CID 57109642
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
hexadecyl 4-hydroxybutanoate
CID 14997818
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
dihexadecyl butanedioate
CID 3572854
34-hydroxytetratriacontyl dodecanoate
CID 166097619

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium?
The IUPAC name of 2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium (CID 102127020) is 2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium.
What is the SMILES notation for 2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium?
The canonical SMILES for 2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium is CCCCCCCCCCCCCCOC(=O)CC[N+](C)(CCO)CCC(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of 2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium?
The InChIKey is JGCMQJQNXSOJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-34-42-36(40)28-30-38(3,32-33-39)31-29-37(41)43-35-27-25-23-21-19-17-15-13-11-9-7-5-2/h39H,4-35H2,1-3H3/q+1.
What are the key properties of 2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium?
2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium has a molecular weight of 613.00 g/mol, XLogP of 9.69, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium is sourced from PubChem (CID 102127020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).