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

C9H21N2O2+ — CID 14234338

IUPAC[3-carboxy-2-(ethylamino)propyl]-trimethylazanium
SMILESCCNC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C9H20N2O2/c1-5-10-8(6-9(12)13)7-11(2,3)4/h8,10H,5-7H2,1-4H3/p+1
InChIKeyNQTUHDZTZPAYJC-UHFFFAOYSA-O
MW189.28 g/mol
LogP0.15
Rot. Bonds6

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

[3-carboxy-2-(ethylamino)propyl]-trimethylazanium (PubChem CID 14234338) has the molecular formula C9H21N2O2+ and a molecular weight of 189.28 g/mol. Its IUPAC name is [3-carboxy-2-(ethylamino)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(ethylamino)propyl]-trimethylazanium
PubChem CID14234338
Molecular FormulaC9H21N2O2+
Molecular Weight189.28 g/mol
Exact Mass189.16
IUPAC Name[3-carboxy-2-(ethylamino)propyl]-trimethylazanium
SMILESCCNC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C9H20N2O2/c1-5-10-8(6-9(12)13)7-11(2,3)4/h8,10H,5-7H2,1-4H3/p+1
InChIKeyNQTUHDZTZPAYJC-UHFFFAOYSA-O
XLogP0.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.15
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-(ethylamino)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(ethylamino)propyl]-trimethylazanium (CID 14234338) is [3-carboxy-2-(ethylamino)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(ethylamino)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(ethylamino)propyl]-trimethylazanium is CCNC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-(ethylamino)propyl]-trimethylazanium?
The InChIKey is NQTUHDZTZPAYJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H20N2O2/c1-5-10-8(6-9(12)13)7-11(2,3)4/h8,10H,5-7H2,1-4H3/p+1.
What are the key properties of [3-carboxy-2-(ethylamino)propyl]-trimethylazanium?
[3-carboxy-2-(ethylamino)propyl]-trimethylazanium has a molecular weight of 189.28 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(ethylamino)propyl]-trimethylazanium is sourced from PubChem (CID 14234338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).