2-[hexadecoxycarbonyl(dimethyl)azaniumyl]acetate chloride

C21H41ClNO4- — CID 90473135

IUPAC2-[hexadecoxycarbonyl(dimethyl)azaniumyl]acetate chloride
SMILESCCCCCCCCCCCCCCCCOC(=O)[N+](C)(C)CC(=O)[O-].[Cl-]
InChIInChI=1S/C21H41NO4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-21(25)22(2,3)19-20(23)24;/h4-19H2,1-3H3;1H/p-1
InChIKeyCVAPDTARULYEDW-UHFFFAOYSA-M
MW407.02 g/mol
LogP1.43
Rot. Bonds17

About 2-[hexadecoxycarbonyl(dimethyl)azaniumyl]acetate chloride

2-[hexadecoxycarbonyl(dimethyl)azaniumyl]acetate chloride (PubChem CID 90473135) has the molecular formula C21H41ClNO4- and a molecular weight of 407.02 g/mol. Its IUPAC name is 2-[hexadecoxycarbonyl(dimethyl)azaniumyl]acetate chloride.

Molecular Properties

Compound Name2-[hexadecoxycarbonyl(dimethyl)azaniumyl]acetate chloride
PubChem CID90473135
Molecular FormulaC21H41ClNO4-
Molecular Weight407.02 g/mol
Exact Mass406.27
IUPAC Name2-[hexadecoxycarbonyl(dimethyl)azaniumyl]acetate chloride
SMILESCCCCCCCCCCCCCCCCOC(=O)[N+](C)(C)CC(=O)[O-].[Cl-]
InChIInChI=1S/C21H41NO4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-21(25)22(2,3)19-20(23)24;/h4-19H2,1-3H3;1H/p-1
InChIKeyCVAPDTARULYEDW-UHFFFAOYSA-M
XLogP1.43
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.02
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

carboxymethyl-dodecoxycarbonyl-dimethylazanium
CID 91083151
potassium 2-nonoxy-2-oxoacetate
CID 102118471
ditridecyl oxalate
CID 18377796
calcium bis(2-hexadecoxy-2-oxoacetate)
CID 161005993
hexyl carbonate;tin(4+)
CID 161248658
2-[dimethyl-[2-[2-[2-(2-tetradecoxyethoxy)ethoxy]ethoxy]ethyl]azaniumyl]acetate
CID 177398326
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144
dodecyl carbonate;methylazanium
CID 141334888
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320
2-[(4-imino-4-tridecoxybutyl)-dimethylazaniumyl]acetate
CID 162451206
(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride
CID 156594940
sodium 3-dodecoxycarbonylbut-3-enoate
CID 139724547

Frequently Asked Questions

What is the IUPAC name of 2-[hexadecoxycarbonyl(dimethyl)azaniumyl]acetate chloride?
The IUPAC name of 2-[hexadecoxycarbonyl(dimethyl)azaniumyl]acetate chloride (CID 90473135) is 2-[hexadecoxycarbonyl(dimethyl)azaniumyl]acetate chloride.
What is the SMILES notation for 2-[hexadecoxycarbonyl(dimethyl)azaniumyl]acetate chloride?
The canonical SMILES for 2-[hexadecoxycarbonyl(dimethyl)azaniumyl]acetate chloride is CCCCCCCCCCCCCCCCOC(=O)[N+](C)(C)CC(=O)[O-].[Cl-].
What is the InChIKey of 2-[hexadecoxycarbonyl(dimethyl)azaniumyl]acetate chloride?
The InChIKey is CVAPDTARULYEDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H41NO4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-21(25)22(2,3)19-20(23)24;/h4-19H2,1-3H3;1H/p-1.
What are the key properties of 2-[hexadecoxycarbonyl(dimethyl)azaniumyl]acetate chloride?
2-[hexadecoxycarbonyl(dimethyl)azaniumyl]acetate chloride has a molecular weight of 407.02 g/mol, XLogP of 1.43, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hexadecoxycarbonyl(dimethyl)azaniumyl]acetate chloride is sourced from PubChem (CID 90473135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).