[carboxy-(2-methyltetradecanoylamino)methyl]-trimethylazanium

C20H41N2O3+ — CID 19045049

IUPAC[carboxy-(2-methyltetradecanoylamino)methyl]-trimethylazanium
SMILESCCCCCCCCCCCCC(C)C(=O)NC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C20H40N2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17(2)19(23)21-18(20(24)25)22(3,4)5/h17-18H,6-16H2,1-5H3,(H-,21,23,24,25)/p+1
InChIKeyLZTKHOQMQFQRPX-UHFFFAOYSA-O
MW357.56 g/mol
LogP4.17
Rot. Bonds15

About [carboxy-(2-methyltetradecanoylamino)methyl]-trimethylazanium

[carboxy-(2-methyltetradecanoylamino)methyl]-trimethylazanium (PubChem CID 19045049) has the molecular formula C20H41N2O3+ and a molecular weight of 357.56 g/mol. Its IUPAC name is [carboxy-(2-methyltetradecanoylamino)methyl]-trimethylazanium.

Molecular Properties

Compound Name[carboxy-(2-methyltetradecanoylamino)methyl]-trimethylazanium
PubChem CID19045049
Molecular FormulaC20H41N2O3+
Molecular Weight357.56 g/mol
Exact Mass357.31
IUPAC Name[carboxy-(2-methyltetradecanoylamino)methyl]-trimethylazanium
SMILESCCCCCCCCCCCCC(C)C(=O)NC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C20H40N2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17(2)19(23)21-18(20(24)25)22(3,4)5/h17-18H,6-16H2,1-5H3,(H-,21,23,24,25)/p+1
InChIKeyLZTKHOQMQFQRPX-UHFFFAOYSA-O
XLogP4.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.56
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylundecanoylamino)propanoic acid
CID 89211024
(2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid
CID 89211028
2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
heptane;2-methylheptadecanoic acid
CID 175511035
(2S)-2-(2-methylheptanoylamino)pentanedioic acid
CID 90258188
5-amino-2-(2-methyldodecanoylamino)-5-oxopentanoic acid
CID 90241102
6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid
CID 118032738
2-methyloctanoic acid chloride
CID 86745562
sodium (2S)-2-(2-methylundecanoylamino)propanoate
CID 140600022
2-methyl-N-nonyldecanamide
CID 141429494
2-methyl-N-propan-2-ylhexanamide
CID 19752015
methanol;2-methylheptanoic acid
CID 174821979

Frequently Asked Questions

What is the IUPAC name of [carboxy-(2-methyltetradecanoylamino)methyl]-trimethylazanium?
The IUPAC name of [carboxy-(2-methyltetradecanoylamino)methyl]-trimethylazanium (CID 19045049) is [carboxy-(2-methyltetradecanoylamino)methyl]-trimethylazanium.
What is the SMILES notation for [carboxy-(2-methyltetradecanoylamino)methyl]-trimethylazanium?
The canonical SMILES for [carboxy-(2-methyltetradecanoylamino)methyl]-trimethylazanium is CCCCCCCCCCCCC(C)C(=O)NC(C(=O)O)[N+](C)(C)C.
What is the InChIKey of [carboxy-(2-methyltetradecanoylamino)methyl]-trimethylazanium?
The InChIKey is LZTKHOQMQFQRPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H40N2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17(2)19(23)21-18(20(24)25)22(3,4)5/h17-18H,6-16H2,1-5H3,(H-,21,23,24,25)/p+1.
What are the key properties of [carboxy-(2-methyltetradecanoylamino)methyl]-trimethylazanium?
[carboxy-(2-methyltetradecanoylamino)methyl]-trimethylazanium has a molecular weight of 357.56 g/mol, XLogP of 4.17, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [carboxy-(2-methyltetradecanoylamino)methyl]-trimethylazanium is sourced from PubChem (CID 19045049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).