sodium;2-[dodecyl(dimethyl)azaniumyl]acetate;chloride

C16H33ClNNaO2 — CID 12686

IUPACsodium;2-[dodecyl(dimethyl)azaniumyl]acetate;chloride
SMILESCCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].[Cl-].[Na+]
InChIInChI=1S/C16H33NO2.ClH.Na/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;;/h4-15H2,1-3H3;1H;/q;;+1/p-1
InChIKeyDNZYZBVDWVPWLM-UHFFFAOYSA-M
MW329.89 g/mol
LogP-3.26
Rot. Bonds13

About sodium;2-[dodecyl(dimethyl)azaniumyl]acetate;chloride

sodium;2-[dodecyl(dimethyl)azaniumyl]acetate;chloride (PubChem CID 12686) has the molecular formula C16H33ClNNaO2 and a molecular weight of 329.89 g/mol. Its IUPAC name is sodium;2-[dodecyl(dimethyl)azaniumyl]acetate;chloride.

Molecular Properties

Compound Namesodium;2-[dodecyl(dimethyl)azaniumyl]acetate;chloride
PubChem CID12686
Molecular FormulaC16H33ClNNaO2
Molecular Weight329.89 g/mol
Exact Mass329.21
IUPAC Namesodium;2-[dodecyl(dimethyl)azaniumyl]acetate;chloride
SMILESCCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].[Cl-].[Na+]
InChIInChI=1S/C16H33NO2.ClH.Na/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;;/h4-15H2,1-3H3;1H;/q;;+1/p-1
InChIKeyDNZYZBVDWVPWLM-UHFFFAOYSA-M
XLogP-3.26
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.89
LogP ≤ 5-3.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 sodium;2-[dodecyl(dimethyl)azaniumyl]acetate;chloride?
The IUPAC name of sodium;2-[dodecyl(dimethyl)azaniumyl]acetate;chloride (CID 12686) is sodium;2-[dodecyl(dimethyl)azaniumyl]acetate;chloride.
What is the SMILES notation for sodium;2-[dodecyl(dimethyl)azaniumyl]acetate;chloride?
The canonical SMILES for sodium;2-[dodecyl(dimethyl)azaniumyl]acetate;chloride is CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].[Cl-].[Na+].
What is the InChIKey of sodium;2-[dodecyl(dimethyl)azaniumyl]acetate;chloride?
The InChIKey is DNZYZBVDWVPWLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H33NO2.ClH.Na/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;;/h4-15H2,1-3H3;1H;/q;;+1/p-1.
What are the key properties of sodium;2-[dodecyl(dimethyl)azaniumyl]acetate;chloride?
sodium;2-[dodecyl(dimethyl)azaniumyl]acetate;chloride has a molecular weight of 329.89 g/mol, XLogP of -3.26, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[dodecyl(dimethyl)azaniumyl]acetate;chloride is sourced from PubChem (CID 12686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).