2-carboxyethyl-dodecoxy-dimethylazanium

C17H36NO3+ — CID 53437677

IUPAC2-carboxyethyl-dodecoxy-dimethylazanium
SMILESCCCCCCCCCCCCO[N+](C)(C)CCC(=O)O
InChIInChI=1S/C17H35NO3/c1-4-5-6-7-8-9-10-11-12-13-16-21-18(2,3)15-14-17(19)20/h4-16H2,1-3H3/p+1
InChIKeyABMVMLWTZFCOIE-UHFFFAOYSA-O
MW302.48 g/mol
LogP4.39
Rot. Bonds15

About 2-carboxyethyl-dodecoxy-dimethylazanium

2-carboxyethyl-dodecoxy-dimethylazanium (PubChem CID 53437677) has the molecular formula C17H36NO3+ and a molecular weight of 302.48 g/mol. Its IUPAC name is 2-carboxyethyl-dodecoxy-dimethylazanium.

Molecular Properties

Compound Name2-carboxyethyl-dodecoxy-dimethylazanium
PubChem CID53437677
Molecular FormulaC17H36NO3+
Molecular Weight302.48 g/mol
Exact Mass302.27
IUPAC Name2-carboxyethyl-dodecoxy-dimethylazanium
SMILESCCCCCCCCCCCCO[N+](C)(C)CCC(=O)O
InChIInChI=1S/C17H35NO3/c1-4-5-6-7-8-9-10-11-12-13-16-21-18(2,3)15-14-17(19)20/h4-16H2,1-3H3/p+1
InChIKeyABMVMLWTZFCOIE-UHFFFAOYSA-O
XLogP4.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium
CID 175685446
4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium
CID 175684839
4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide
CID 175685150
CID 131879408
CID 131879408
CID 87085873
CID 87085873
butanedioic acid;1-hydroperoxyoctadecane
CID 154975384
15-pentoxypentadecanoic acid
CID 89280169
bis(butanedioic acid);decane
CID 159628544
hexyl(trimethyl)azanium;pentanoic acid
CID 87857161
3-(2-heptoxyethoxy)propanoic acid
CID 71368458
3-carboxypropyl-dimethyl-octadecylazanium
CID 11596115
decanoic acid
CID 173247116

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-dodecoxy-dimethylazanium?
The IUPAC name of 2-carboxyethyl-dodecoxy-dimethylazanium (CID 53437677) is 2-carboxyethyl-dodecoxy-dimethylazanium.
What is the SMILES notation for 2-carboxyethyl-dodecoxy-dimethylazanium?
The canonical SMILES for 2-carboxyethyl-dodecoxy-dimethylazanium is CCCCCCCCCCCCO[N+](C)(C)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-dodecoxy-dimethylazanium?
The InChIKey is ABMVMLWTZFCOIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H35NO3/c1-4-5-6-7-8-9-10-11-12-13-16-21-18(2,3)15-14-17(19)20/h4-16H2,1-3H3/p+1.
What are the key properties of 2-carboxyethyl-dodecoxy-dimethylazanium?
2-carboxyethyl-dodecoxy-dimethylazanium has a molecular weight of 302.48 g/mol, XLogP of 4.39, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-dodecoxy-dimethylazanium is sourced from PubChem (CID 53437677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).