6-carboxyhexyl-diethyl-methylazanium chloride

C12H26ClNO2 — CID 70697256

IUPAC6-carboxyhexyl-diethyl-methylazanium chloride
SMILESCC[N+](C)(CC)CCCCCCC(=O)O.[Cl-]
InChIInChI=1S/C12H25NO2.ClH/c1-4-13(3,5-2)11-9-7-6-8-10-12(14)15;/h4-11H2,1-3H3;1H
InChIKeyPHPKVHKUHSBOGK-UHFFFAOYSA-N
MW251.80 g/mol
LogP-0.49
Rot. Bonds9

About 6-carboxyhexyl-diethyl-methylazanium chloride

6-carboxyhexyl-diethyl-methylazanium chloride (PubChem CID 70697256) has the molecular formula C12H26ClNO2 and a molecular weight of 251.80 g/mol. Its IUPAC name is 6-carboxyhexyl-diethyl-methylazanium chloride.

Molecular Properties

Compound Name6-carboxyhexyl-diethyl-methylazanium chloride
PubChem CID70697256
Molecular FormulaC12H26ClNO2
Molecular Weight251.80 g/mol
Exact Mass251.17
IUPAC Name6-carboxyhexyl-diethyl-methylazanium chloride
SMILESCC[N+](C)(CC)CCCCCCC(=O)O.[Cl-]
InChIInChI=1S/C12H25NO2.ClH/c1-4-13(3,5-2)11-9-7-6-8-10-12(14)15;/h4-11H2,1-3H3;1H
InChIKeyPHPKVHKUHSBOGK-UHFFFAOYSA-N
XLogP-0.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-carboxyhexyl-diethyl-methylazanium chloride?
The IUPAC name of 6-carboxyhexyl-diethyl-methylazanium chloride (CID 70697256) is 6-carboxyhexyl-diethyl-methylazanium chloride.
What is the SMILES notation for 6-carboxyhexyl-diethyl-methylazanium chloride?
The canonical SMILES for 6-carboxyhexyl-diethyl-methylazanium chloride is CC[N+](C)(CC)CCCCCCC(=O)O.[Cl-].
What is the InChIKey of 6-carboxyhexyl-diethyl-methylazanium chloride?
The InChIKey is PHPKVHKUHSBOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2.ClH/c1-4-13(3,5-2)11-9-7-6-8-10-12(14)15;/h4-11H2,1-3H3;1H.
What are the key properties of 6-carboxyhexyl-diethyl-methylazanium chloride?
6-carboxyhexyl-diethyl-methylazanium chloride has a molecular weight of 251.80 g/mol, XLogP of -0.49, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carboxyhexyl-diethyl-methylazanium chloride is sourced from PubChem (CID 70697256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).