2-carboxyethyl-[4-(2,3-dihydroxypropyl)dodecyl]-dimethylazanium

C20H42NO4+ — CID 21393069

IUPAC2-carboxyethyl-[4-(2,3-dihydroxypropyl)dodecyl]-dimethylazanium
SMILESCCCCCCCCC(CCC[N+](C)(C)CCC(=O)O)CC(O)CO
InChIInChI=1S/C20H41NO4/c1-4-5-6-7-8-9-11-18(16-19(23)17-22)12-10-14-21(2,3)15-13-20(24)25/h18-19,22-23H,4-17H2,1-3H3/p+1
InChIKeyBYGKBKWDDMHYCU-UHFFFAOYSA-O
MW360.56 g/mol
LogP3.43
Rot. Bonds17

About 2-carboxyethyl-[4-(2,3-dihydroxypropyl)dodecyl]-dimethylazanium

2-carboxyethyl-[4-(2,3-dihydroxypropyl)dodecyl]-dimethylazanium (PubChem CID 21393069) has the molecular formula C20H42NO4+ and a molecular weight of 360.56 g/mol. Its IUPAC name is 2-carboxyethyl-[4-(2,3-dihydroxypropyl)dodecyl]-dimethylazanium.

Molecular Properties

Compound Name2-carboxyethyl-[4-(2,3-dihydroxypropyl)dodecyl]-dimethylazanium
PubChem CID21393069
Molecular FormulaC20H42NO4+
Molecular Weight360.56 g/mol
Exact Mass360.31
IUPAC Name2-carboxyethyl-[4-(2,3-dihydroxypropyl)dodecyl]-dimethylazanium
SMILESCCCCCCCCC(CCC[N+](C)(C)CCC(=O)O)CC(O)CO
InChIInChI=1S/C20H41NO4/c1-4-5-6-7-8-9-11-18(16-19(23)17-22)12-10-14-21(2,3)15-13-20(24)25/h18-19,22-23H,4-17H2,1-3H3/p+1
InChIKeyBYGKBKWDDMHYCU-UHFFFAOYSA-O
XLogP3.43
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.56
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium
CID 88681848
2-carboxyethyl-dimethyl-octylazanium perchlorate
CID 139824414
decane-1,2-diol;decanoic acid
CID 174865520
4-ethyltridecane-1,2-diol
CID 174824955
2-heptylundecan-1-ol;hexadecanoic acid
CID 175092135
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
decakis(octadecanoic acid);decakis(propane-1,2,3-triol)
CID 159703751
tris(hexadecanoic acid);tris(propane-1,2,3-triol)
CID 175853786
propane-1,2,3-triol;bis(undecanoic acid)
CID 158255564
tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)
CID 162108815
decanoic acid;octanoic acid;decakis(propane-1,2,3-triol)
CID 173290043
docosanoic acid;tris(propane-1,2,3-triol)
CID 163939719

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-[4-(2,3-dihydroxypropyl)dodecyl]-dimethylazanium?
The IUPAC name of 2-carboxyethyl-[4-(2,3-dihydroxypropyl)dodecyl]-dimethylazanium (CID 21393069) is 2-carboxyethyl-[4-(2,3-dihydroxypropyl)dodecyl]-dimethylazanium.
What is the SMILES notation for 2-carboxyethyl-[4-(2,3-dihydroxypropyl)dodecyl]-dimethylazanium?
The canonical SMILES for 2-carboxyethyl-[4-(2,3-dihydroxypropyl)dodecyl]-dimethylazanium is CCCCCCCCC(CCC[N+](C)(C)CCC(=O)O)CC(O)CO.
What is the InChIKey of 2-carboxyethyl-[4-(2,3-dihydroxypropyl)dodecyl]-dimethylazanium?
The InChIKey is BYGKBKWDDMHYCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H41NO4/c1-4-5-6-7-8-9-11-18(16-19(23)17-22)12-10-14-21(2,3)15-13-20(24)25/h18-19,22-23H,4-17H2,1-3H3/p+1.
What are the key properties of 2-carboxyethyl-[4-(2,3-dihydroxypropyl)dodecyl]-dimethylazanium?
2-carboxyethyl-[4-(2,3-dihydroxypropyl)dodecyl]-dimethylazanium has a molecular weight of 360.56 g/mol, XLogP of 3.43, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-[4-(2,3-dihydroxypropyl)dodecyl]-dimethylazanium is sourced from PubChem (CID 21393069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).