2,3-dicarboxypropyl-dodecyl-dimethylazanium

C19H38NO4+ — CID 88894436

IUPAC2,3-dicarboxypropyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C19H37NO4/c1-4-5-6-7-8-9-10-11-12-13-14-20(2,3)16-17(19(23)24)15-18(21)22/h17H,4-16H2,1-3H3,(H-,21,22,23,24)/p+1
InChIKeyJQIUKNRKTCXEDM-UHFFFAOYSA-O
MW344.52 g/mol
LogP4.16
Rot. Bonds16

About 2,3-dicarboxypropyl-dodecyl-dimethylazanium

2,3-dicarboxypropyl-dodecyl-dimethylazanium (PubChem CID 88894436) has the molecular formula C19H38NO4+ and a molecular weight of 344.52 g/mol. Its IUPAC name is 2,3-dicarboxypropyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Name2,3-dicarboxypropyl-dodecyl-dimethylazanium
PubChem CID88894436
Molecular FormulaC19H38NO4+
Molecular Weight344.52 g/mol
Exact Mass344.28
IUPAC Name2,3-dicarboxypropyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C19H37NO4/c1-4-5-6-7-8-9-10-11-12-13-14-20(2,3)16-17(19(23)24)15-18(21)22/h17H,4-16H2,1-3H3,(H-,21,22,23,24)/p+1
InChIKeyJQIUKNRKTCXEDM-UHFFFAOYSA-O
XLogP4.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
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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Related Compounds

(2R)-2-dodecylbutanedioic acid
CID 98461760
2-hexadecylbutanedioic acid;octadecane
CID 174480572
[4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium
CID 101147257
CID 87764035
CID 87764035
carboxymethyl-docosyl-dimethylazanium
CID 21149404
acetic acid;didecyl(dimethyl)azanium
CID 87374171
carboxymethyl-hexadecyl-dimethylazanium chloride
CID 21069695
3-carboxypropyl-dimethyl-octadecylazanium
CID 11596115
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
2-dodecylbutanedioic acid;propan-2-ol
CID 88833990
5-carboxypentyl-icosyl-dimethylazanium bromide
CID 88762606
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143

Frequently Asked Questions

What is the IUPAC name of 2,3-dicarboxypropyl-dodecyl-dimethylazanium?
The IUPAC name of 2,3-dicarboxypropyl-dodecyl-dimethylazanium (CID 88894436) is 2,3-dicarboxypropyl-dodecyl-dimethylazanium.
What is the SMILES notation for 2,3-dicarboxypropyl-dodecyl-dimethylazanium?
The canonical SMILES for 2,3-dicarboxypropyl-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2,3-dicarboxypropyl-dodecyl-dimethylazanium?
The InChIKey is JQIUKNRKTCXEDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H37NO4/c1-4-5-6-7-8-9-10-11-12-13-14-20(2,3)16-17(19(23)24)15-18(21)22/h17H,4-16H2,1-3H3,(H-,21,22,23,24)/p+1.
What are the key properties of 2,3-dicarboxypropyl-dodecyl-dimethylazanium?
2,3-dicarboxypropyl-dodecyl-dimethylazanium has a molecular weight of 344.52 g/mol, XLogP of 4.16, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dicarboxypropyl-dodecyl-dimethylazanium is sourced from PubChem (CID 88894436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).