2-[1-(4-decylcyclohexyl)isoquinolin-2-ium-2-yl]-1-phenylethanone

C33H44NO+ — CID 139739068

IUPAC2-[1-(4-decylcyclohexyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
SMILESCCCCCCCCCCC1CCC(c2c3ccccc3cc[n+]2CC(=O)c2ccccc2)CC1
InChIInChI=1S/C33H44NO/c1-2-3-4-5-6-7-8-10-15-27-20-22-30(23-21-27)33-31-19-14-13-16-28(31)24-25-34(33)26-32(35)29-17-11-9-12-18-29/h9,11-14,16-19,24-25,27,30H,2-8,10,15,20-23,26H2,1H3/q+1
InChIKeyYZCHOIHSNIFTKU-UHFFFAOYSA-N
MW470.72 g/mol
LogP8.81
Rot. Bonds13

About 2-[1-(4-decylcyclohexyl)isoquinolin-2-ium-2-yl]-1-phenylethanone

2-[1-(4-decylcyclohexyl)isoquinolin-2-ium-2-yl]-1-phenylethanone (PubChem CID 139739068) has the molecular formula C33H44NO+ and a molecular weight of 470.72 g/mol. Its IUPAC name is 2-[1-(4-decylcyclohexyl)isoquinolin-2-ium-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[1-(4-decylcyclohexyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
PubChem CID139739068
Molecular FormulaC33H44NO+
Molecular Weight470.72 g/mol
Exact Mass470.34
IUPAC Name2-[1-(4-decylcyclohexyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
SMILESCCCCCCCCCCC1CCC(c2c3ccccc3cc[n+]2CC(=O)c2ccccc2)CC1
InChIInChI=1S/C33H44NO/c1-2-3-4-5-6-7-8-10-15-27-20-22-30(23-21-27)33-31-19-14-13-16-28(31)24-25-34(33)26-32(35)29-17-11-9-12-18-29/h9,11-14,16-19,24-25,27,30H,2-8,10,15,20-23,26H2,1H3/q+1
InChIKeyYZCHOIHSNIFTKU-UHFFFAOYSA-N
XLogP8.81
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 58.81
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_1', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-(4-decylcyclohexyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740229
2-(1-cyclopentyloxyisoquinolin-2-ium-2-yl)-1-phenylethanone
CID 139738998
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone
CID 139740129
2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone
CID 74655430
2-(1-ethylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739485
1-[4-(4-pentylcyclohexyl)phenyl]butane-1,3-dione
CID 20503164
2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139740482
1-(4-pentylcyclohexyl)-2-(4-propylcyclohexyl)benzene
CID 173398550
1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
CID 20503090
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
(4-hexylcyclohexyl)methoxybenzene
CID 57019623

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-decylcyclohexyl)isoquinolin-2-ium-2-yl]-1-phenylethanone?
The IUPAC name of 2-[1-(4-decylcyclohexyl)isoquinolin-2-ium-2-yl]-1-phenylethanone (CID 139739068) is 2-[1-(4-decylcyclohexyl)isoquinolin-2-ium-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[1-(4-decylcyclohexyl)isoquinolin-2-ium-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[1-(4-decylcyclohexyl)isoquinolin-2-ium-2-yl]-1-phenylethanone is CCCCCCCCCCC1CCC(c2c3ccccc3cc[n+]2CC(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[1-(4-decylcyclohexyl)isoquinolin-2-ium-2-yl]-1-phenylethanone?
The InChIKey is YZCHOIHSNIFTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44NO/c1-2-3-4-5-6-7-8-10-15-27-20-22-30(23-21-27)33-31-19-14-13-16-28(31)24-25-34(33)26-32(35)29-17-11-9-12-18-29/h9,11-14,16-19,24-25,27,30H,2-8,10,15,20-23,26H2,1H3/q+1.
What are the key properties of 2-[1-(4-decylcyclohexyl)isoquinolin-2-ium-2-yl]-1-phenylethanone?
2-[1-(4-decylcyclohexyl)isoquinolin-2-ium-2-yl]-1-phenylethanone has a molecular weight of 470.72 g/mol, XLogP of 8.81, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-decylcyclohexyl)isoquinolin-2-ium-2-yl]-1-phenylethanone is sourced from PubChem (CID 139739068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).