carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium

C40H80NO4+ — CID 88682410

IUPACcarboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)C[N+](C)(C)CC(=O)O
InChIInChI=1S/C40H79NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(44)45-38(36-41(3,4)37-39(42)43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h38H,5-37H2,1-4H3/p+1
InChIKeyQXOMQSUAMMQXNE-UHFFFAOYSA-O
MW639.08 g/mol
LogP12.19
Rot. Bonds36

About carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium

carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium (PubChem CID 88682410) has the molecular formula C40H80NO4+ and a molecular weight of 639.08 g/mol. Its IUPAC name is carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium
PubChem CID88682410
Molecular FormulaC40H80NO4+
Molecular Weight639.08 g/mol
Exact Mass638.61
IUPAC Namecarboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)C[N+](C)(C)CC(=O)O
InChIInChI=1S/C40H79NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(44)45-38(36-41(3,4)37-39(42)43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h38H,5-37H2,1-4H3/p+1
InChIKeyQXOMQSUAMMQXNE-UHFFFAOYSA-O
XLogP12.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.08
LogP ≤ 512.19
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

11-tetracosanoyloxytetracosanoic acid
CID 133051703
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235
17-icosanoyloxydocosanoic acid
CID 133050004
19-icosanoyloxytetracosanoic acid
CID 133050026
9-pentadecanoyloxynonadecanoic acid
CID 138160959
9-docosanoyloxynonadecanoic acid
CID 138220014
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669
7-dodecanoyloxydodecanoic acid
CID 138297320
12-hexadecanoyloxytetracosanoic acid
CID 133048932

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium?
The IUPAC name of carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium (CID 88682410) is carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium.
What is the SMILES notation for carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium?
The canonical SMILES for carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium is CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)C[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium?
The InChIKey is QXOMQSUAMMQXNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H79NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(44)45-38(36-41(3,4)37-39(42)43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h38H,5-37H2,1-4H3/p+1.
What are the key properties of carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium?
carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium has a molecular weight of 639.08 g/mol, XLogP of 12.19, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium is sourced from PubChem (CID 88682410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).