bromo-(2-bromo-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)oxidanium

C14H19Br2O+ — CID 134847507

IUPACbromo-(2-bromo-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)oxidanium
SMILESBr[OH+]C12CC3CC4C5CC(CC41)CC2(Br)C5C3
InChIInChI=1S/C14H18Br2O/c15-13-5-7-1-9-10-2-8(3-11(9)13)6-14(13,17-16)12(10)4-7/h7-12H,1-6H2/p+1
InChIKeyGYKUILMJJNTKBR-UHFFFAOYSA-O
MW363.11 g/mol
LogP3.80
Rot. Bonds1

About bromo-(2-bromo-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)oxidanium

bromo-(2-bromo-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)oxidanium (PubChem CID 134847507) has the molecular formula C14H19Br2O+ and a molecular weight of 363.11 g/mol. Its IUPAC name is bromo-(2-bromo-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)oxidanium.

Molecular Properties

Compound Namebromo-(2-bromo-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)oxidanium
PubChem CID134847507
Molecular FormulaC14H19Br2O+
Molecular Weight363.11 g/mol
Exact Mass360.98
IUPAC Namebromo-(2-bromo-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)oxidanium
SMILESBr[OH+]C12CC3CC4C5CC(CC41)CC2(Br)C5C3
InChIInChI=1S/C14H18Br2O/c15-13-5-7-1-9-10-2-8(3-11(9)13)6-14(13,17-16)12(10)4-7/h7-12H,1-6H2/p+1
InChIKeyGYKUILMJJNTKBR-UHFFFAOYSA-O
XLogP3.80
TPSA12.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.11
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

(7S,11R)-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-thiol
CID 102184392
1-fluoropentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 13046553
(2R,7R,11S,12S)-1-(2-bromoethyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 71623652
(1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 42602354
(6R)-tricyclo[2.2.1.02,6]heptan-1-ol
CID 135045430
1,4-dibromoadamantane
CID 4533350
1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl nitrate
CID 59188239
N-[(2R,7R,11R,12S)-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl]acetamide
CID 98043818
4-bromo-1,6-dimethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 58755434
(2S,3R,7R,11R,12R,13S)-9-bromoheptacyclo[7.7.1.13,15.01,12.02,7.04,13.06,11]octadecane
CID 18293472
1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane
CID 159977923
(4R)-4-methyltetracyclo[5.2.1.03,8.05,8]decane
CID 149085298

Frequently Asked Questions

What is the IUPAC name of bromo-(2-bromo-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)oxidanium?
The IUPAC name of bromo-(2-bromo-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)oxidanium (CID 134847507) is bromo-(2-bromo-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)oxidanium.
What is the SMILES notation for bromo-(2-bromo-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)oxidanium?
The canonical SMILES for bromo-(2-bromo-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)oxidanium is Br[OH+]C12CC3CC4C5CC(CC41)CC2(Br)C5C3.
What is the InChIKey of bromo-(2-bromo-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)oxidanium?
The InChIKey is GYKUILMJJNTKBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18Br2O/c15-13-5-7-1-9-10-2-8(3-11(9)13)6-14(13,17-16)12(10)4-7/h7-12H,1-6H2/p+1.
What are the key properties of bromo-(2-bromo-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)oxidanium?
bromo-(2-bromo-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)oxidanium has a molecular weight of 363.11 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-(2-bromo-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)oxidanium is sourced from PubChem (CID 134847507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).