[3-carboxy-2-(propylamino)propyl]-trimethylazanium

C10H23N2O2+ — CID 165398879

IUPAC[3-carboxy-2-(propylamino)propyl]-trimethylazanium
SMILESCCCNC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C10H22N2O2/c1-5-6-11-9(7-10(13)14)8-12(2,3)4/h9,11H,5-8H2,1-4H3/p+1
InChIKeyLYQOCHQJZNPFFN-UHFFFAOYSA-O
MW203.31 g/mol
LogP0.54
Rot. Bonds7

About [3-carboxy-2-(propylamino)propyl]-trimethylazanium

[3-carboxy-2-(propylamino)propyl]-trimethylazanium (PubChem CID 165398879) has the molecular formula C10H23N2O2+ and a molecular weight of 203.31 g/mol. Its IUPAC name is [3-carboxy-2-(propylamino)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(propylamino)propyl]-trimethylazanium
PubChem CID165398879
Molecular FormulaC10H23N2O2+
Molecular Weight203.31 g/mol
Exact Mass203.18
IUPAC Name[3-carboxy-2-(propylamino)propyl]-trimethylazanium
SMILESCCCNC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C10H22N2O2/c1-5-6-11-9(7-10(13)14)8-12(2,3)4/h9,11H,5-8H2,1-4H3/p+1
InChIKeyLYQOCHQJZNPFFN-UHFFFAOYSA-O
XLogP0.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Emeriamine
CID 121830
3-Acetylaminocarnitine
CID 127169
3-Amino-4-(trimethylazaniumyl)butanoate
CID 5071774
(2-Amino-4-methoxy-4-oxobutyl)-trimethylazanium
CID 13393122
N,N,N~2~-Triethyl-alpha-asparagine
CID 206736
1,4-Dimethyl-2-piperazineacetic acid
CID 3146197
2-Piperazine acetic acid
CID 17825431
3-(Propanoylamino)-4-(trimethylazaniumyl)butanoate
CID 13393106
3-(Butanoylamino)-4-(trimethylazaniumyl)butanoate
CID 13393110
3-(Methylamino)-4-(trimethylazaniumyl)butanoate
CID 44282670
[(2R)-2-amino-3-carboxypropyl]trimethylazanium
CID 121831
(2-Amino-3-carboxypropyl)-trimethylazanium
CID 5071775

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(propylamino)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(propylamino)propyl]-trimethylazanium (CID 165398879) is [3-carboxy-2-(propylamino)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(propylamino)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(propylamino)propyl]-trimethylazanium is CCCNC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-(propylamino)propyl]-trimethylazanium?
The InChIKey is LYQOCHQJZNPFFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H22N2O2/c1-5-6-11-9(7-10(13)14)8-12(2,3)4/h9,11H,5-8H2,1-4H3/p+1.
What are the key properties of [3-carboxy-2-(propylamino)propyl]-trimethylazanium?
[3-carboxy-2-(propylamino)propyl]-trimethylazanium has a molecular weight of 203.31 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(propylamino)propyl]-trimethylazanium is sourced from PubChem (CID 165398879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).