(1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium

C22H46NO2+ — CID 20538026

IUPAC(1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium
SMILESCCCCCCCCCCCCCCC(C)(C)C(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C22H45NO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2,3)20(21(24)25)23(4,5)6/h20H,7-19H2,1-6H3/p+1
InChIKeyREELIMCVXOZRMQ-UHFFFAOYSA-O
MW356.62 g/mol
LogP6.26
Rot. Bonds16

About (1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium

(1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium (PubChem CID 20538026) has the molecular formula C22H46NO2+ and a molecular weight of 356.62 g/mol. Its IUPAC name is (1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium.

Molecular Properties

Compound Name(1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium
PubChem CID20538026
Molecular FormulaC22H46NO2+
Molecular Weight356.62 g/mol
Exact Mass356.35
IUPAC Name(1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium
SMILESCCCCCCCCCCCCCCC(C)(C)C(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C22H45NO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2,3)20(21(24)25)23(4,5)6/h20H,7-19H2,1-6H3/p+1
InChIKeyREELIMCVXOZRMQ-UHFFFAOYSA-O
XLogP6.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.62
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
2-ethyl-3,3-dimethyltetradecanoic acid
CID 175257487
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
calcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride
CID 174968730
10,10-dihexyl-2-tetradecylhexadecanoic acid
CID 141275600
2-heptyl-2-methylpropanedioic acid
CID 89147986
3,3-dimethylnonan-2-ol
CID 19931299
2-decyl-2-methyltetradecanoic acid
CID 611890
2,2-dimethyldocosanoic acid
CID 23471202
2-decyl-2-methylicosanoic acid
CID 174997379
2-hexyl-2-methyldecanoic acid
CID 86051716

Frequently Asked Questions

What is the IUPAC name of (1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium?
The IUPAC name of (1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium (CID 20538026) is (1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium.
What is the SMILES notation for (1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium?
The canonical SMILES for (1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium is CCCCCCCCCCCCCCC(C)(C)C(C(=O)O)[N+](C)(C)C.
What is the InChIKey of (1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium?
The InChIKey is REELIMCVXOZRMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H45NO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2,3)20(21(24)25)23(4,5)6/h20H,7-19H2,1-6H3/p+1.
What are the key properties of (1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium?
(1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium has a molecular weight of 356.62 g/mol, XLogP of 6.26, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-2,2-dimethylhexadecyl)-trimethylazanium is sourced from PubChem (CID 20538026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).