1-carboxyethyl-di(hexadecanoyl)-methylazanium

C36H70NO4+ — CID 175396522

IUPAC1-carboxyethyl-di(hexadecanoyl)-methylazanium
SMILESCCCCCCCCCCCCCCCC(=O)[N+](C)(C(=O)CCCCCCCCCCCCCCC)C(C)C(=O)O
InChIInChI=1S/C36H69NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(38)37(4,33(3)36(40)41)35(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33H,5-32H2,1-4H3/p+1
InChIKeyIPGPNJVNPOFXKX-UHFFFAOYSA-O
MW580.96 g/mol
LogP10.92
Rot. Bonds30

About 1-carboxyethyl-di(hexadecanoyl)-methylazanium

1-carboxyethyl-di(hexadecanoyl)-methylazanium (PubChem CID 175396522) has the molecular formula C36H70NO4+ and a molecular weight of 580.96 g/mol. Its IUPAC name is 1-carboxyethyl-di(hexadecanoyl)-methylazanium.

Molecular Properties

Compound Name1-carboxyethyl-di(hexadecanoyl)-methylazanium
PubChem CID175396522
Molecular FormulaC36H70NO4+
Molecular Weight580.96 g/mol
Exact Mass580.53
IUPAC Name1-carboxyethyl-di(hexadecanoyl)-methylazanium
SMILESCCCCCCCCCCCCCCCC(=O)[N+](C)(C(=O)CCCCCCCCCCCCCCC)C(C)C(=O)O
InChIInChI=1S/C36H69NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(38)37(4,33(3)36(40)41)35(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33H,5-32H2,1-4H3/p+1
InChIKeyIPGPNJVNPOFXKX-UHFFFAOYSA-O
XLogP10.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.96
LogP ≤ 510.92
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

1-carboxyethyl-dodecyl-dimethylazanium
CID 19028565
di(dodecanoyl)-dimethylazanium
CID 46207720
CID 87085873
CID 87085873
CID 131879408
CID 131879408
1-carboxyethyl(trihexyl)azanium
CID 139977305
(2S)-2-aminopropanoic acid;decanoic acid
CID 89052337
potassium;barium(2+);hexadecanoic acid;octadecanoic acid
CID 175848014
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504
hexatriacontanoic acid
CID 87094359
tetradecanoic acid
CID 88995416
bis(decanoic acid);bis(octanoic acid)
CID 160578094

Frequently Asked Questions

What is the IUPAC name of 1-carboxyethyl-di(hexadecanoyl)-methylazanium?
The IUPAC name of 1-carboxyethyl-di(hexadecanoyl)-methylazanium (CID 175396522) is 1-carboxyethyl-di(hexadecanoyl)-methylazanium.
What is the SMILES notation for 1-carboxyethyl-di(hexadecanoyl)-methylazanium?
The canonical SMILES for 1-carboxyethyl-di(hexadecanoyl)-methylazanium is CCCCCCCCCCCCCCCC(=O)[N+](C)(C(=O)CCCCCCCCCCCCCCC)C(C)C(=O)O.
What is the InChIKey of 1-carboxyethyl-di(hexadecanoyl)-methylazanium?
The InChIKey is IPGPNJVNPOFXKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H69NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(38)37(4,33(3)36(40)41)35(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33H,5-32H2,1-4H3/p+1.
What are the key properties of 1-carboxyethyl-di(hexadecanoyl)-methylazanium?
1-carboxyethyl-di(hexadecanoyl)-methylazanium has a molecular weight of 580.96 g/mol, XLogP of 10.92, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxyethyl-di(hexadecanoyl)-methylazanium is sourced from PubChem (CID 175396522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).