(2S)-2,6-diaminohexanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium

C14H31N3O3 — CID 141497073

IUPAC(2S)-2,6-diaminohexanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium
SMILESCOCC[N+]1(C)CCCC1.NCCCC[C@H](N)C(=O)[O-]
InChIInChI=1S/C8H18NO.C6H14N2O2/c1-9(7-8-10-2)5-3-4-6-9;7-4-2-1-3-5(8)6(9)10/h3-8H2,1-2H3;5H,1-4,7-8H2,(H,9,10)/q+1;/p-1/t;5-/m.0/s1
InChIKeyUZEIFMHKOUMIPL-ZSCHJXSPSA-M
MW289.42 g/mol
LogP-0.93
Rot. Bonds8

About (2S)-2,6-diaminohexanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium

(2S)-2,6-diaminohexanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium (PubChem CID 141497073) has the molecular formula C14H31N3O3 and a molecular weight of 289.42 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium
PubChem CID141497073
Molecular FormulaC14H31N3O3
Molecular Weight289.42 g/mol
Exact Mass289.24
IUPAC Name(2S)-2,6-diaminohexanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium
SMILESCOCC[N+]1(C)CCCC1.NCCCC[C@H](N)C(=O)[O-]
InChIInChI=1S/C8H18NO.C6H14N2O2/c1-9(7-8-10-2)5-3-4-6-9;7-4-2-1-3-5(8)6(9)10/h3-8H2,1-2H3;5H,1-4,7-8H2,(H,9,10)/q+1;/p-1/t;5-/m.0/s1
InChIKeyUZEIFMHKOUMIPL-ZSCHJXSPSA-M
XLogP-0.93
TPSA101.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2,6-diaminohexanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium (2S)-2,6-diaminohexanoate
CID 87930747
bis(2,6-diaminohexanoate);nickel(2+)
CID 175523935
dipotassium bis((2S)-2,6-diaminohexanoate)
CID 142684658
calcium bis(2-amino-4-methoxybutanoate)
CID 23618824
2-(2-methoxyethoxy)ethyl 2,6-diaminohexanoate
CID 162501240
(2S)-2,6-diamino-N-(methoxymethyl)hexanamide
CID 166782111
(2S)-2,6-diamino-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]hexanamide
CID 141222319
(2S)-2,6-diaminohexanoate;trimethyl(octadecyl)azanium
CID 162716509
(2S)-2,6-diaminohexanoate;dodecyl(trimethyl)azanium
CID 171776239
bis(1-(methoxymethyl)-1-methylpyrrolidin-1-ium);carbonate
CID 67154984
diaminomethyl (2S)-2,6-diaminohexanoate
CID 87634064
1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride
CID 173222742

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium?
The IUPAC name of (2S)-2,6-diaminohexanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium (CID 141497073) is (2S)-2,6-diaminohexanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium.
What is the SMILES notation for (2S)-2,6-diaminohexanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium?
The canonical SMILES for (2S)-2,6-diaminohexanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium is COCC[N+]1(C)CCCC1.NCCCC[C@H](N)C(=O)[O-].
What is the InChIKey of (2S)-2,6-diaminohexanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium?
The InChIKey is UZEIFMHKOUMIPL-ZSCHJXSPSA-M. The full InChI is InChI=1S/C8H18NO.C6H14N2O2/c1-9(7-8-10-2)5-3-4-6-9;7-4-2-1-3-5(8)6(9)10/h3-8H2,1-2H3;5H,1-4,7-8H2,(H,9,10)/q+1;/p-1/t;5-/m.0/s1.
What are the key properties of (2S)-2,6-diaminohexanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium?
(2S)-2,6-diaminohexanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium has a molecular weight of 289.42 g/mol, XLogP of -0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoate;1-(2-methoxyethyl)-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 141497073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).