[1-carboxy-1-(methylamino)tridecyl]-trimethylazanium

C18H39N2O2+ — CID 21252729

IUPAC[1-carboxy-1-(methylamino)tridecyl]-trimethylazanium
SMILESCCCCCCCCCCCCC(NC)(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C18H38N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-18(19-2,17(21)22)20(3,4)5/h19H,6-16H2,1-5H3/p+1
InChIKeyYLGGRTVSFFXOCN-UHFFFAOYSA-O
MW315.52 g/mol
LogP4.00
Rot. Bonds14

About [1-carboxy-1-(methylamino)tridecyl]-trimethylazanium

[1-carboxy-1-(methylamino)tridecyl]-trimethylazanium (PubChem CID 21252729) has the molecular formula C18H39N2O2+ and a molecular weight of 315.52 g/mol. Its IUPAC name is [1-carboxy-1-(methylamino)tridecyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-1-(methylamino)tridecyl]-trimethylazanium
PubChem CID21252729
Molecular FormulaC18H39N2O2+
Molecular Weight315.52 g/mol
Exact Mass315.30
IUPAC Name[1-carboxy-1-(methylamino)tridecyl]-trimethylazanium
SMILESCCCCCCCCCCCCC(NC)(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C18H38N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-18(19-2,17(21)22)20(3,4)5/h19H,6-16H2,1-5H3/p+1
InChIKeyYLGGRTVSFFXOCN-UHFFFAOYSA-O
XLogP4.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 54.00
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-(methylamino)-2-(trimethylazaniumyl)tetradecanoate
CID 21252728
2-methyl-2-(methylamino)pentadecanoic acid
CID 90221334
2-methyl-2-(methylamino)nonanoic acid
CID 43753674
4-carboxyhexadecan-4-yl(trimethyl)azanium
CID 19607298
2-hydroxy-2-pentyloctanoic acid
CID 18462834
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-chloro-2-decylpropanedioic acid
CID 4986950
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2-hydroxy-2-pentylheptanoic acid
CID 18462857
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-1-(methylamino)tridecyl]-trimethylazanium?
The IUPAC name of [1-carboxy-1-(methylamino)tridecyl]-trimethylazanium (CID 21252729) is [1-carboxy-1-(methylamino)tridecyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-1-(methylamino)tridecyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-1-(methylamino)tridecyl]-trimethylazanium is CCCCCCCCCCCCC(NC)(C(=O)O)[N+](C)(C)C.
What is the InChIKey of [1-carboxy-1-(methylamino)tridecyl]-trimethylazanium?
The InChIKey is YLGGRTVSFFXOCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H38N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-18(19-2,17(21)22)20(3,4)5/h19H,6-16H2,1-5H3/p+1.
What are the key properties of [1-carboxy-1-(methylamino)tridecyl]-trimethylazanium?
[1-carboxy-1-(methylamino)tridecyl]-trimethylazanium has a molecular weight of 315.52 g/mol, XLogP of 4.00, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-1-(methylamino)tridecyl]-trimethylazanium is sourced from PubChem (CID 21252729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).