octyl (2S)-2,6-diaminohexanoate;dihydrochloride

C14H32Cl2N2O2 — CID 157427819

IUPACoctyl (2S)-2,6-diaminohexanoate;dihydrochloride
SMILESCCCCCCCCOC(=O)[C@@H](N)CCCCN.Cl.Cl
InChIInChI=1S/C14H30N2O2.2ClH/c1-2-3-4-5-6-9-12-18-14(17)13(16)10-7-8-11-15;;/h13H,2-12,15-16H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyBQEAOZMKEUXDII-GXKRWWSZSA-N
MW331.33 g/mol
LogP3.19
Rot. Bonds12

About octyl (2S)-2,6-diaminohexanoate;dihydrochloride

octyl (2S)-2,6-diaminohexanoate;dihydrochloride (PubChem CID 157427819) has the molecular formula C14H32Cl2N2O2 and a molecular weight of 331.33 g/mol. Its IUPAC name is octyl (2S)-2,6-diaminohexanoate;dihydrochloride.

Molecular Properties

Compound Nameoctyl (2S)-2,6-diaminohexanoate;dihydrochloride
PubChem CID157427819
Molecular FormulaC14H32Cl2N2O2
Molecular Weight331.33 g/mol
Exact Mass330.18
IUPAC Nameoctyl (2S)-2,6-diaminohexanoate;dihydrochloride
SMILESCCCCCCCCOC(=O)[C@@H](N)CCCCN.Cl.Cl
InChIInChI=1S/C14H30N2O2.2ClH/c1-2-3-4-5-6-9-12-18-14(17)13(16)10-7-8-11-15;;/h13H,2-12,15-16H2,1H3;2*1H/t13-;;/m0../s1
InChIKeyBQEAOZMKEUXDII-GXKRWWSZSA-N
XLogP3.19
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
butyl 2,7-diaminoheptanoate;hydrochloride
CID 87990912
dodecyl 2-aminododecanoate
CID 175586127
12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
hexadecyl (2S)-2-aminohexanoate
CID 10808138
(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate
CID 172797569
heptyl (2R)-2-aminopentanoate
CID 107565724
heptyl 2-aminopentanoate
CID 61302463
6-aminohexyl 2-hexyloctanoate
CID 176644793
4-aminobutyl 2-hexyldecanoate
CID 171487520
ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
CID 176886199

Frequently Asked Questions

What is the IUPAC name of octyl (2S)-2,6-diaminohexanoate;dihydrochloride?
The IUPAC name of octyl (2S)-2,6-diaminohexanoate;dihydrochloride (CID 157427819) is octyl (2S)-2,6-diaminohexanoate;dihydrochloride.
What is the SMILES notation for octyl (2S)-2,6-diaminohexanoate;dihydrochloride?
The canonical SMILES for octyl (2S)-2,6-diaminohexanoate;dihydrochloride is CCCCCCCCOC(=O)[C@@H](N)CCCCN.Cl.Cl.
What is the InChIKey of octyl (2S)-2,6-diaminohexanoate;dihydrochloride?
The InChIKey is BQEAOZMKEUXDII-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H30N2O2.2ClH/c1-2-3-4-5-6-9-12-18-14(17)13(16)10-7-8-11-15;;/h13H,2-12,15-16H2,1H3;2*1H/t13-;;/m0../s1.
What are the key properties of octyl (2S)-2,6-diaminohexanoate;dihydrochloride?
octyl (2S)-2,6-diaminohexanoate;dihydrochloride has a molecular weight of 331.33 g/mol, XLogP of 3.19, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2S)-2,6-diaminohexanoate;dihydrochloride is sourced from PubChem (CID 157427819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).