[1-(1-adamantyl)-1-oxopropan-2-yl]-dimethyl-octadecylazanium bromide

C33H62BrNO — CID 88830585

IUPAC[1-(1-adamantyl)-1-oxopropan-2-yl]-dimethyl-octadecylazanium bromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C(C)C(=O)C12CC3CC(CC(C3)C1)C2.[Br-]
InChIInChI=1S/C33H62NO.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(3,4)28(2)32(35)33-25-29-22-30(26-33)24-31(23-29)27-33;/h28-31H,5-27H2,1-4H3;1H/q+1;/p-1
InChIKeyFISXANQYGMKRIA-UHFFFAOYSA-M
MW568.77 g/mol
LogP6.50
Rot. Bonds20

About [1-(1-adamantyl)-1-oxopropan-2-yl]-dimethyl-octadecylazanium bromide

[1-(1-adamantyl)-1-oxopropan-2-yl]-dimethyl-octadecylazanium bromide (PubChem CID 88830585) has the molecular formula C33H62BrNO and a molecular weight of 568.77 g/mol. Its IUPAC name is [1-(1-adamantyl)-1-oxopropan-2-yl]-dimethyl-octadecylazanium bromide.

Molecular Properties

Compound Name[1-(1-adamantyl)-1-oxopropan-2-yl]-dimethyl-octadecylazanium bromide
PubChem CID88830585
Molecular FormulaC33H62BrNO
Molecular Weight568.77 g/mol
Exact Mass567.40
IUPAC Name[1-(1-adamantyl)-1-oxopropan-2-yl]-dimethyl-octadecylazanium bromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C(C)C(=O)C12CC3CC(CC(C3)C1)C2.[Br-]
InChIInChI=1S/C33H62NO.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(3,4)28(2)32(35)33-25-29-22-30(26-33)24-31(23-29)27-33;/h28-31H,5-27H2,1-4H3;1H/q+1;/p-1
InChIKeyFISXANQYGMKRIA-UHFFFAOYSA-M
XLogP6.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.77
LogP ≤ 56.50
H-Bond Donors ≤ 50
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

[2-(1-adamantyl)-1-carboxyethyl]-decyl-dimethylazanium bromide
CID 88775089
(adamantane-1-carbonylamino)-dimethyl-tridecylazanium
CID 70587165
1-carboxyethyl-dodecyl-dimethylazanium
CID 19028565
(adamantane-1-carbonylamino)-diethyl-tetradecylazanium bromide
CID 70586206
2-(adamantane-1-carbonyloxy)ethyl-dodecyl-dimethylazanium bromide
CID 70628153
(adamantane-1-carbonylamino)-butan-2-yl-ethyl-undecylazanium
CID 70585549
1-(1-adamantyl)heptan-1-one
CID 12572511
1-(1-adamantyl)hexadecan-1-one
CID 68814604
(adamantane-1-carbonylamino)-dodecyl-diethylazanium
CID 70586459
(adamantane-1-carbonylamino)-butan-2-yl-decyl-ethylazanium chloride
CID 70587260
3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium
CID 54370824
[1-(1-adamantyl)-1-oxotetradecan-3-yl]-dimethylazanium bromide
CID 158726562

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantyl)-1-oxopropan-2-yl]-dimethyl-octadecylazanium bromide?
The IUPAC name of [1-(1-adamantyl)-1-oxopropan-2-yl]-dimethyl-octadecylazanium bromide (CID 88830585) is [1-(1-adamantyl)-1-oxopropan-2-yl]-dimethyl-octadecylazanium bromide.
What is the SMILES notation for [1-(1-adamantyl)-1-oxopropan-2-yl]-dimethyl-octadecylazanium bromide?
The canonical SMILES for [1-(1-adamantyl)-1-oxopropan-2-yl]-dimethyl-octadecylazanium bromide is CCCCCCCCCCCCCCCCCC[N+](C)(C)C(C)C(=O)C12CC3CC(CC(C3)C1)C2.[Br-].
What is the InChIKey of [1-(1-adamantyl)-1-oxopropan-2-yl]-dimethyl-octadecylazanium bromide?
The InChIKey is FISXANQYGMKRIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H62NO.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(3,4)28(2)32(35)33-25-29-22-30(26-33)24-31(23-29)27-33;/h28-31H,5-27H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [1-(1-adamantyl)-1-oxopropan-2-yl]-dimethyl-octadecylazanium bromide?
[1-(1-adamantyl)-1-oxopropan-2-yl]-dimethyl-octadecylazanium bromide has a molecular weight of 568.77 g/mol, XLogP of 6.50, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-1-oxopropan-2-yl]-dimethyl-octadecylazanium bromide is sourced from PubChem (CID 88830585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).