2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide

C27H50BrNO2 — CID 70628153

IUPAC2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)CCOC(=O)C12CC3CC(CC(C3)C1)C2.[Br-]
InChIInChI=1S/C27H50NO2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-28(2,3)15-16-30-26(29)27-20-23-17-24(21-27)19-25(18-23)22-27;/h23-25H,4-22H2,1-3H3;1H/q+1;/p-1
InChIKeyPGAKYDAPFLNFMD-UHFFFAOYSA-M
MW500.61 g/mol
LogP3.75
Rot. Bonds15

About 2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide

2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide (PubChem CID 70628153) has the molecular formula C27H50BrNO2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide
PubChem CID70628153
Molecular FormulaC27H50BrNO2
Molecular Weight500.61 g/mol
Exact Mass499.30
IUPAC Name2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)CCOC(=O)C12CC3CC(CC(C3)C1)C2.[Br-]
InChIInChI=1S/C27H50NO2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-28(2,3)15-16-30-26(29)27-20-23-17-24(21-27)19-25(18-23)22-27;/h23-25H,4-22H2,1-3H3;1H/q+1;/p-1
InChIKeyPGAKYDAPFLNFMD-UHFFFAOYSA-M
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 53.75
H-Bond Donors ≤ 50
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

tridecyl adamantane-1-carboxylate
CID 585445
2-(1-adamantyloxy)ethyl-dodecyl-dimethylazanium bromide
CID 70602461
3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium
CID 54370824
2-acetyloxyethyl-dimethyl-tetradecylazanium bromide
CID 14625468
dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium
CID 102200373
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992
hexadecyl-[2-[2-[4-[[4-[2-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl]-dimethylazanium dibromide
CID 163430296
[1-(1-adamantyl)-1-oxopropan-2-yl]-dimethyl-octadecylazanium bromide
CID 88830585
2-acetyloxyethyl-dimethyl-pentylazanium
CID 71364720
(adamantane-1-carbonylamino)-dimethyl-tridecylazanium
CID 70587165

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide?
The IUPAC name of 2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide (CID 70628153) is 2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide is CCCCCCCCCCCC[N+](C)(C)CCOC(=O)C12CC3CC(CC(C3)C1)C2.[Br-].
What is the InChIKey of 2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide?
The InChIKey is PGAKYDAPFLNFMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H50NO2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-28(2,3)15-16-30-26(29)27-20-23-17-24(21-27)19-25(18-23)22-27;/h23-25H,4-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide?
2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide has a molecular weight of 500.61 g/mol, XLogP of 3.75, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide is sourced from PubChem (CID 70628153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).