2-(dodecylazaniumyl)-2-methylpropanoate dichloride

C16H33Cl2NO2-2 — CID 21415537

IUPAC2-(dodecylazaniumyl)-2-methylpropanoate dichloride
SMILESCCCCCCCCCCCC[NH2+]C(C)(C)C(=O)[O-].[Cl-].[Cl-]
InChIInChI=1S/C16H33NO2.2ClH/c1-4-5-6-7-8-9-10-11-12-13-14-17-16(2,3)15(18)19;;/h17H,4-14H2,1-3H3,(H,18,19);2*1H/p-2
InChIKeyZFHCAWKMTYWKFW-UHFFFAOYSA-L
MW342.35 g/mol
LogP-3.99
Rot. Bonds13

About 2-(dodecylazaniumyl)-2-methylpropanoate dichloride

2-(dodecylazaniumyl)-2-methylpropanoate dichloride (PubChem CID 21415537) has the molecular formula C16H33Cl2NO2-2 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-(dodecylazaniumyl)-2-methylpropanoate dichloride.

Molecular Properties

Compound Name2-(dodecylazaniumyl)-2-methylpropanoate dichloride
PubChem CID21415537
Molecular FormulaC16H33Cl2NO2-2
Molecular Weight342.35 g/mol
Exact Mass341.19
IUPAC Name2-(dodecylazaniumyl)-2-methylpropanoate dichloride
SMILESCCCCCCCCCCCC[NH2+]C(C)(C)C(=O)[O-].[Cl-].[Cl-]
InChIInChI=1S/C16H33NO2.2ClH/c1-4-5-6-7-8-9-10-11-12-13-14-17-16(2,3)15(18)19;;/h17H,4-14H2,1-3H3,(H,18,19);2*1H/p-2
InChIKeyZFHCAWKMTYWKFW-UHFFFAOYSA-L
XLogP-3.99
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 5-3.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(hexadecylazaniumyl)-2-methylpropanoate dichloride
CID 21415507
2-hexyl-2-methylpentadecanoate
CID 57350898
sodium 2,2-dimethyl-3-oxotetradecanoate
CID 139662035
2-methyl-2-(methylazaniumyl)dodecanoate
CID 139609233
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
calcium 2,2-didodecylpropanedioate
CID 153423845
(2S)-2-azaniumyl-2-methyloctanoate
CID 36689547
dilithium;2-tert-butyl-2-heptylpropanedioate
CID 139411367
magnesium 2-tert-butyl-2-undecylpropanedioate
CID 153423754
methyl(tridecyl)azanium;pentanoate
CID 87857166
decyl(dimethyl)azanium;2,2-dimethylpropanoate
CID 87523639
aluminum tris(2,2-ditert-butyloctadecanoate)
CID 173347766

Frequently Asked Questions

What is the IUPAC name of 2-(dodecylazaniumyl)-2-methylpropanoate dichloride?
The IUPAC name of 2-(dodecylazaniumyl)-2-methylpropanoate dichloride (CID 21415537) is 2-(dodecylazaniumyl)-2-methylpropanoate dichloride.
What is the SMILES notation for 2-(dodecylazaniumyl)-2-methylpropanoate dichloride?
The canonical SMILES for 2-(dodecylazaniumyl)-2-methylpropanoate dichloride is CCCCCCCCCCCC[NH2+]C(C)(C)C(=O)[O-].[Cl-].[Cl-].
What is the InChIKey of 2-(dodecylazaniumyl)-2-methylpropanoate dichloride?
The InChIKey is ZFHCAWKMTYWKFW-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H33NO2.2ClH/c1-4-5-6-7-8-9-10-11-12-13-14-17-16(2,3)15(18)19;;/h17H,4-14H2,1-3H3,(H,18,19);2*1H/p-2.
What are the key properties of 2-(dodecylazaniumyl)-2-methylpropanoate dichloride?
2-(dodecylazaniumyl)-2-methylpropanoate dichloride has a molecular weight of 342.35 g/mol, XLogP of -3.99, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecylazaniumyl)-2-methylpropanoate dichloride is sourced from PubChem (CID 21415537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).