carboxymethyl(octyl)azanium chloride

C10H22ClNO2 — CID 18526697

IUPACcarboxymethyl(octyl)azanium chloride
SMILESCCCCCCCC[NH2+]CC(=O)O.[Cl-]
InChIInChI=1S/C10H21NO2.ClH/c1-2-3-4-5-6-7-8-11-9-10(12)13;/h11H,2-9H2,1H3,(H,12,13);1H
InChIKeyDJAOSBQEYPRHEV-UHFFFAOYSA-N
MW223.74 g/mol
LogP-2.00
Rot. Bonds9

About carboxymethyl(octyl)azanium chloride

carboxymethyl(octyl)azanium chloride (PubChem CID 18526697) has the molecular formula C10H22ClNO2 and a molecular weight of 223.74 g/mol. Its IUPAC name is carboxymethyl(octyl)azanium chloride.

Molecular Properties

Compound Namecarboxymethyl(octyl)azanium chloride
PubChem CID18526697
Molecular FormulaC10H22ClNO2
Molecular Weight223.74 g/mol
Exact Mass223.13
IUPAC Namecarboxymethyl(octyl)azanium chloride
SMILESCCCCCCCC[NH2+]CC(=O)O.[Cl-]
InChIInChI=1S/C10H21NO2.ClH/c1-2-3-4-5-6-7-8-11-9-10(12)13;/h11H,2-9H2,1H3,(H,12,13);1H
InChIKeyDJAOSBQEYPRHEV-UHFFFAOYSA-N
XLogP-2.00
TPSA53.91 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.74
LogP ≤ 5-2.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

butyl(5-carboxypentyl)azanium
CID 145146425
butyl(tetradecyl)azanium chloride
CID 20788665
azanium;dioctadecylazanium;dichloride
CID 172767895
(2-ethoxy-2-oxoethyl)-heptylazanium hydroxide
CID 19611769
didodecylazanium fluoride
CID 87135434
decane;propanoic acid
CID 158826686
butyl(dodecyl)azanium
CID 91941247
azane;dodecane;propanoic acid
CID 173003652
bis(butanedioic acid);decane
CID 159628544
acetic acid;decane
CID 172853582
icosane;oxalic acid
CID 175691290
acetic acid;nonane
CID 174272180

Frequently Asked Questions

What is the IUPAC name of carboxymethyl(octyl)azanium chloride?
The IUPAC name of carboxymethyl(octyl)azanium chloride (CID 18526697) is carboxymethyl(octyl)azanium chloride.
What is the SMILES notation for carboxymethyl(octyl)azanium chloride?
The canonical SMILES for carboxymethyl(octyl)azanium chloride is CCCCCCCC[NH2+]CC(=O)O.[Cl-].
What is the InChIKey of carboxymethyl(octyl)azanium chloride?
The InChIKey is DJAOSBQEYPRHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2.ClH/c1-2-3-4-5-6-7-8-11-9-10(12)13;/h11H,2-9H2,1H3,(H,12,13);1H.
What are the key properties of carboxymethyl(octyl)azanium chloride?
carboxymethyl(octyl)azanium chloride has a molecular weight of 223.74 g/mol, XLogP of -2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl(octyl)azanium chloride is sourced from PubChem (CID 18526697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).