2-[1-(dimethylamino)propyl]-2-(trimethylazaniumyl)tetradecanoate

C22H46N2O2 — CID 19083705

IUPAC2-[1-(dimethylamino)propyl]-2-(trimethylazaniumyl)tetradecanoate
SMILESCCCCCCCCCCCCC(C(=O)[O-])(C(CC)N(C)C)[N+](C)(C)C
InChIInChI=1S/C22H46N2O2/c1-8-10-11-12-13-14-15-16-17-18-19-22(21(25)26,24(5,6)7)20(9-2)23(3)4/h20H,8-19H2,1-7H3
InChIKeyVUPYANBKVNTMDS-UHFFFAOYSA-N
MW370.62 g/mol
LogP3.83
Rot. Bonds16

About 2-[1-(dimethylamino)propyl]-2-(trimethylazaniumyl)tetradecanoate

2-[1-(dimethylamino)propyl]-2-(trimethylazaniumyl)tetradecanoate (PubChem CID 19083705) has the molecular formula C22H46N2O2 and a molecular weight of 370.62 g/mol. Its IUPAC name is 2-[1-(dimethylamino)propyl]-2-(trimethylazaniumyl)tetradecanoate.

Molecular Properties

Compound Name2-[1-(dimethylamino)propyl]-2-(trimethylazaniumyl)tetradecanoate
PubChem CID19083705
Molecular FormulaC22H46N2O2
Molecular Weight370.62 g/mol
Exact Mass370.36
IUPAC Name2-[1-(dimethylamino)propyl]-2-(trimethylazaniumyl)tetradecanoate
SMILESCCCCCCCCCCCCC(C(=O)[O-])(C(CC)N(C)C)[N+](C)(C)C
InChIInChI=1S/C22H46N2O2/c1-8-10-11-12-13-14-15-16-17-18-19-22(21(25)26,24(5,6)7)20(9-2)23(3)4/h20H,8-19H2,1-7H3
InChIKeyVUPYANBKVNTMDS-UHFFFAOYSA-N
XLogP3.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.62
LogP ≤ 53.83
H-Bond Donors ≤ 50
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-(methylamino)-2-(trimethylazaniumyl)tetradecanoate
CID 21252728
calcium 2,2-didodecylpropanedioate
CID 153423845
2-hexyl-2-methylpentadecanoate
CID 57350898
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
dipotassium;2-dodecyl-2-hexylpropanedioate
CID 139411593
aluminum tris(2,2-ditert-butyloctadecanoate)
CID 173347766
potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
lithium;sodium;2-dodecyl-2-nonylpropanedioate
CID 139411097
potassium;sodium;2-dodecyl-2-pentylpropanedioate
CID 139412069
2-carboxy-2-[dimethyl(propan-2-yl)azaniumyl]tetradecanoate
CID 87175063
dipotassium;2,2-dipentylpropanedioate
CID 139411547

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)propyl]-2-(trimethylazaniumyl)tetradecanoate?
The IUPAC name of 2-[1-(dimethylamino)propyl]-2-(trimethylazaniumyl)tetradecanoate (CID 19083705) is 2-[1-(dimethylamino)propyl]-2-(trimethylazaniumyl)tetradecanoate.
What is the SMILES notation for 2-[1-(dimethylamino)propyl]-2-(trimethylazaniumyl)tetradecanoate?
The canonical SMILES for 2-[1-(dimethylamino)propyl]-2-(trimethylazaniumyl)tetradecanoate is CCCCCCCCCCCCC(C(=O)[O-])(C(CC)N(C)C)[N+](C)(C)C.
What is the InChIKey of 2-[1-(dimethylamino)propyl]-2-(trimethylazaniumyl)tetradecanoate?
The InChIKey is VUPYANBKVNTMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2O2/c1-8-10-11-12-13-14-15-16-17-18-19-22(21(25)26,24(5,6)7)20(9-2)23(3)4/h20H,8-19H2,1-7H3.
What are the key properties of 2-[1-(dimethylamino)propyl]-2-(trimethylazaniumyl)tetradecanoate?
2-[1-(dimethylamino)propyl]-2-(trimethylazaniumyl)tetradecanoate has a molecular weight of 370.62 g/mol, XLogP of 3.83, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)propyl]-2-(trimethylazaniumyl)tetradecanoate is sourced from PubChem (CID 19083705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).