bis(2-carboxy-3-oxooctadecyl)-(2-hydroxyethyl)-methylazanium

C41H78NO7+ — CID 174985090

IUPACbis(2-carboxy-3-oxooctadecyl)-(2-hydroxyethyl)-methylazanium
SMILESCCCCCCCCCCCCCCCC(=O)C(C[N+](C)(CCO)CC(C(=O)O)C(=O)CCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C41H77NO7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(44)36(40(46)47)34-42(3,32-33-43)35-37(41(48)49)39(45)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-37,43H,4-35H2,1-3H3,(H-,46,47,48,49)/p+1
InChIKeyHEZDUASLPIJHJG-UHFFFAOYSA-O
MW697.07 g/mol
LogP9.93
Rot. Bonds38

About bis(2-carboxy-3-oxooctadecyl)-(2-hydroxyethyl)-methylazanium

bis(2-carboxy-3-oxooctadecyl)-(2-hydroxyethyl)-methylazanium (PubChem CID 174985090) has the molecular formula C41H78NO7+ and a molecular weight of 697.07 g/mol. Its IUPAC name is bis(2-carboxy-3-oxooctadecyl)-(2-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Namebis(2-carboxy-3-oxooctadecyl)-(2-hydroxyethyl)-methylazanium
PubChem CID174985090
Molecular FormulaC41H78NO7+
Molecular Weight697.07 g/mol
Exact Mass696.58
IUPAC Namebis(2-carboxy-3-oxooctadecyl)-(2-hydroxyethyl)-methylazanium
SMILESCCCCCCCCCCCCCCCC(=O)C(C[N+](C)(CCO)CC(C(=O)O)C(=O)CCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C41H77NO7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(44)36(40(46)47)34-42(3,32-33-43)35-37(41(48)49)39(45)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-37,43H,4-35H2,1-3H3,(H-,46,47,48,49)/p+1
InChIKeyHEZDUASLPIJHJG-UHFFFAOYSA-O
XLogP9.93
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.07
LogP ≤ 59.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
2-ethyl-3-oxoicosanoic acid
CID 57213641
trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium
CID 175524922
[(1S,3R)-3-carboxy-1-chloro-4-oxopentadecyl]-trimethylazanium
CID 98117350
(3-carboxy-1-chloro-4-oxohenicosyl)-trimethylazanium
CID 22457209
[(1S,3R)-3-carboxy-1-chloro-4-oxohenicosyl]-trimethylazanium
CID 98117360
2-hydroxyethyl-dimethyl-octadecanoylazanium
CID 21145645
2-dodecyl-18-methyl-3-oxononadecanoic acid
CID 141083488
2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride
CID 175564628
2,4-dihexadecyl-3,5-dioxodocosanoic acid
CID 87909496

Frequently Asked Questions

What is the IUPAC name of bis(2-carboxy-3-oxooctadecyl)-(2-hydroxyethyl)-methylazanium?
The IUPAC name of bis(2-carboxy-3-oxooctadecyl)-(2-hydroxyethyl)-methylazanium (CID 174985090) is bis(2-carboxy-3-oxooctadecyl)-(2-hydroxyethyl)-methylazanium.
What is the SMILES notation for bis(2-carboxy-3-oxooctadecyl)-(2-hydroxyethyl)-methylazanium?
The canonical SMILES for bis(2-carboxy-3-oxooctadecyl)-(2-hydroxyethyl)-methylazanium is CCCCCCCCCCCCCCCC(=O)C(C[N+](C)(CCO)CC(C(=O)O)C(=O)CCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of bis(2-carboxy-3-oxooctadecyl)-(2-hydroxyethyl)-methylazanium?
The InChIKey is HEZDUASLPIJHJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H77NO7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(44)36(40(46)47)34-42(3,32-33-43)35-37(41(48)49)39(45)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-37,43H,4-35H2,1-3H3,(H-,46,47,48,49)/p+1.
What are the key properties of bis(2-carboxy-3-oxooctadecyl)-(2-hydroxyethyl)-methylazanium?
bis(2-carboxy-3-oxooctadecyl)-(2-hydroxyethyl)-methylazanium has a molecular weight of 697.07 g/mol, XLogP of 9.93, 38 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxy-3-oxooctadecyl)-(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 174985090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).