2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate

C19H34N2O3 — CID 139608124

IUPAC2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate
SMILESCC(C)=CCCC(C)=CCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C19H34N2O3/c1-16(2)9-6-10-17(3)11-7-12-18(22)20-13-8-14-21(4,5)15-19(23)24/h9,11H,6-8,10,12-15H2,1-5H3,(H-,20,22,23,24)
InChIKeyLSCSEIQMVMDXOQ-UHFFFAOYSA-N
MW338.49 g/mol
LogP1.79
Rot. Bonds12

About 2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate

2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate (PubChem CID 139608124) has the molecular formula C19H34N2O3 and a molecular weight of 338.49 g/mol. Its IUPAC name is 2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate
PubChem CID139608124
Molecular FormulaC19H34N2O3
Molecular Weight338.49 g/mol
Exact Mass338.26
IUPAC Name2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate
SMILESCC(C)=CCCC(C)=CCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C19H34N2O3/c1-16(2)9-6-10-17(3)11-7-12-18(22)20-13-8-14-21(4,5)15-19(23)24/h9,11H,6-8,10,12-15H2,1-5H3,(H-,20,22,23,24)
InChIKeyLSCSEIQMVMDXOQ-UHFFFAOYSA-N
XLogP1.79
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-(3,7-dimethylocta-2,6-dienoxy)-2-oxoethyl]-[3-(dodecanoylamino)propyl]-dimethylazanium
CID 85433937
2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate
CID 76962055
2-bromo-N-[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]acetamide
CID 53468174
2-[4,7-bis(carboxylatomethyl)-10-[2-[[(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethylhexacosa-4,8,12,16,20,24-hexaenyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 53467299
(4E,8E,12E,16E,20E)-4,8,12,17,21,25-hexamethyl-N-[2-(methylamino)ethyl]hexacosa-4,8,12,16,20,24-hexaenamide
CID 170133551
2-[4,7-bis(carboxylatomethyl)-10-[2-oxo-2-[[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 53467297
2-[3-(6-fluorodecanoylamino)propyl-dimethylazaniumyl]acetate
CID 177439210
3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 162027110
3-(dodecanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 118403102
2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate;methyl 2,2-dimethylbutanoate
CID 91094979
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate (CID 139608124) is 2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate is CC(C)=CCCC(C)=CCCC(=O)NCCC[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate?
The InChIKey is LSCSEIQMVMDXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O3/c1-16(2)9-6-10-17(3)11-7-12-18(22)20-13-8-14-21(4,5)15-19(23)24/h9,11H,6-8,10,12-15H2,1-5H3,(H-,20,22,23,24).
What are the key properties of 2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate?
2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate has a molecular weight of 338.49 g/mol, XLogP of 1.79, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,9-dimethyldeca-4,8-dienoylamino)propyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 139608124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).