diethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium

C21H38NO+ — CID 12951761

IUPACdiethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium
SMILESCCCCCCC[N+](CC)(CC)CCCCc1ccc(O)cc1
InChIInChI=1S/C21H37NO/c1-4-7-8-9-11-18-22(5-2,6-3)19-12-10-13-20-14-16-21(23)17-15-20/h14-17H,4-13,18-19H2,1-3H3/p+1
InChIKeyCOPDFGNHPAULFI-UHFFFAOYSA-O
MW320.54 g/mol
LogP5.54
Rot. Bonds13

About diethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium

diethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium (PubChem CID 12951761) has the molecular formula C21H38NO+ and a molecular weight of 320.54 g/mol. Its IUPAC name is diethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium.

Molecular Properties

Compound Namediethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium
PubChem CID12951761
Molecular FormulaC21H38NO+
Molecular Weight320.54 g/mol
Exact Mass320.29
IUPAC Namediethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium
SMILESCCCCCCC[N+](CC)(CC)CCCCc1ccc(O)cc1
InChIInChI=1S/C21H37NO/c1-4-7-8-9-11-18-22(5-2,6-3)19-12-10-13-20-14-16-21(23)17-15-20/h14-17H,4-13,18-19H2,1-3H3/p+1
InChIKeyCOPDFGNHPAULFI-UHFFFAOYSA-O
XLogP5.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.54
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

calcium;4-dodecylphenol;hydride;sulfane
CID 174796411
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
calcium;hydride;4-tetradecylphenol
CID 174582359
calcium;hydride;4-octylphenol
CID 173256756
barium(2+);hydride;4-nonylphenol
CID 173156845
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
methanolate;nickel(3+);4-octylphenol
CID 159960852
triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride
CID 19907413
3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide
CID 12951769
diethyl-[4-(4-fluorophenyl)butyl]-heptylazanium;methanesulfonic acid
CID 88732741

Frequently Asked Questions

What is the IUPAC name of diethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium?
The IUPAC name of diethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium (CID 12951761) is diethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium.
What is the SMILES notation for diethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium?
The canonical SMILES for diethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium is CCCCCCC[N+](CC)(CC)CCCCc1ccc(O)cc1.
What is the InChIKey of diethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium?
The InChIKey is COPDFGNHPAULFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H37NO/c1-4-7-8-9-11-18-22(5-2,6-3)19-12-10-13-20-14-16-21(23)17-15-20/h14-17H,4-13,18-19H2,1-3H3/p+1.
What are the key properties of diethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium?
diethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium has a molecular weight of 320.54 g/mol, XLogP of 5.54, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium is sourced from PubChem (CID 12951761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).