decyl-ethyl-dimethylazanium;4-hexoxybenzoate

C27H49NO3 — CID 162085634

IUPACdecyl-ethyl-dimethylazanium;4-hexoxybenzoate
SMILESCCCCCCCCCC[N+](C)(C)CC.CCCCCCOc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C14H32N.C13H18O3/c1-5-7-8-9-10-11-12-13-14-15(3,4)6-2;1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h5-14H2,1-4H3;6-9H,2-5,10H2,1H3,(H,14,15)/q+1;/p-1
InChIKeyZCXOXDMLPMEBDY-UHFFFAOYSA-M
MW435.69 g/mol
LogP6.23
Rot. Bonds17

About decyl-ethyl-dimethylazanium;4-hexoxybenzoate

decyl-ethyl-dimethylazanium;4-hexoxybenzoate (PubChem CID 162085634) has the molecular formula C27H49NO3 and a molecular weight of 435.69 g/mol. Its IUPAC name is decyl-ethyl-dimethylazanium;4-hexoxybenzoate.

Molecular Properties

Compound Namedecyl-ethyl-dimethylazanium;4-hexoxybenzoate
PubChem CID162085634
Molecular FormulaC27H49NO3
Molecular Weight435.69 g/mol
Exact Mass435.37
IUPAC Namedecyl-ethyl-dimethylazanium;4-hexoxybenzoate
SMILESCCCCCCCCCC[N+](C)(C)CC.CCCCCCOc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C14H32N.C13H18O3/c1-5-7-8-9-10-11-12-13-14-15(3,4)6-2;1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h5-14H2,1-4H3;6-9H,2-5,10H2,1H3,(H,14,15)/q+1;/p-1
InChIKeyZCXOXDMLPMEBDY-UHFFFAOYSA-M
XLogP6.23
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.69
LogP ≤ 56.23
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

dodecylazanium;4-hexoxybenzoate
CID 141267494
bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium
CID 101028822
3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
CID 154729646
ethane;4-octoxybenzoic acid
CID 144740890
6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium
CID 175685561
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
[2-(4-hexadecoxyanilino)-2-oxoethyl]-[4-[[2-(4-hexadecoxyanilino)-2-oxoethyl]-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175685699
4-hexadecoxybenzenecarbothioic S-acid
CID 54096930
4-hexoxybenzenecarbothioic S-acid
CID 54321336
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
2-(4-pentoxyphenyl)acetate
CID 7009494

Frequently Asked Questions

What is the IUPAC name of decyl-ethyl-dimethylazanium;4-hexoxybenzoate?
The IUPAC name of decyl-ethyl-dimethylazanium;4-hexoxybenzoate (CID 162085634) is decyl-ethyl-dimethylazanium;4-hexoxybenzoate.
What is the SMILES notation for decyl-ethyl-dimethylazanium;4-hexoxybenzoate?
The canonical SMILES for decyl-ethyl-dimethylazanium;4-hexoxybenzoate is CCCCCCCCCC[N+](C)(C)CC.CCCCCCOc1ccc(C(=O)[O-])cc1.
What is the InChIKey of decyl-ethyl-dimethylazanium;4-hexoxybenzoate?
The InChIKey is ZCXOXDMLPMEBDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H32N.C13H18O3/c1-5-7-8-9-10-11-12-13-14-15(3,4)6-2;1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h5-14H2,1-4H3;6-9H,2-5,10H2,1H3,(H,14,15)/q+1;/p-1.
What are the key properties of decyl-ethyl-dimethylazanium;4-hexoxybenzoate?
decyl-ethyl-dimethylazanium;4-hexoxybenzoate has a molecular weight of 435.69 g/mol, XLogP of 6.23, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-ethyl-dimethylazanium;4-hexoxybenzoate is sourced from PubChem (CID 162085634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).