2-(hexadecylazaniumyl)-2-methylpropanoate dichloride

C20H41Cl2NO2-2 — CID 21415507

IUPAC2-(hexadecylazaniumyl)-2-methylpropanoate dichloride
SMILESCCCCCCCCCCCCCCCC[NH2+]C(C)(C)C(=O)[O-].[Cl-].[Cl-]
InChIInChI=1S/C20H41NO2.2ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-20(2,3)19(22)23;;/h21H,4-18H2,1-3H3,(H,22,23);2*1H/p-2
InChIKeyFJLPGHGISAQABD-UHFFFAOYSA-L
MW398.46 g/mol
LogP-2.43
Rot. Bonds17

About 2-(hexadecylazaniumyl)-2-methylpropanoate dichloride

2-(hexadecylazaniumyl)-2-methylpropanoate dichloride (PubChem CID 21415507) has the molecular formula C20H41Cl2NO2-2 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-(hexadecylazaniumyl)-2-methylpropanoate dichloride.

Molecular Properties

Compound Name2-(hexadecylazaniumyl)-2-methylpropanoate dichloride
PubChem CID21415507
Molecular FormulaC20H41Cl2NO2-2
Molecular Weight398.46 g/mol
Exact Mass397.25
IUPAC Name2-(hexadecylazaniumyl)-2-methylpropanoate dichloride
SMILESCCCCCCCCCCCCCCCC[NH2+]C(C)(C)C(=O)[O-].[Cl-].[Cl-]
InChIInChI=1S/C20H41NO2.2ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-20(2,3)19(22)23;;/h21H,4-18H2,1-3H3,(H,22,23);2*1H/p-2
InChIKeyFJLPGHGISAQABD-UHFFFAOYSA-L
XLogP-2.43
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 5-2.43
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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Frequently Asked Questions

What is the IUPAC name of 2-(hexadecylazaniumyl)-2-methylpropanoate dichloride?
The IUPAC name of 2-(hexadecylazaniumyl)-2-methylpropanoate dichloride (CID 21415507) is 2-(hexadecylazaniumyl)-2-methylpropanoate dichloride.
What is the SMILES notation for 2-(hexadecylazaniumyl)-2-methylpropanoate dichloride?
The canonical SMILES for 2-(hexadecylazaniumyl)-2-methylpropanoate dichloride is CCCCCCCCCCCCCCCC[NH2+]C(C)(C)C(=O)[O-].[Cl-].[Cl-].
What is the InChIKey of 2-(hexadecylazaniumyl)-2-methylpropanoate dichloride?
The InChIKey is FJLPGHGISAQABD-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H41NO2.2ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-20(2,3)19(22)23;;/h21H,4-18H2,1-3H3,(H,22,23);2*1H/p-2.
What are the key properties of 2-(hexadecylazaniumyl)-2-methylpropanoate dichloride?
2-(hexadecylazaniumyl)-2-methylpropanoate dichloride has a molecular weight of 398.46 g/mol, XLogP of -2.43, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecylazaniumyl)-2-methylpropanoate dichloride is sourced from PubChem (CID 21415507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).