1-[3-(3-methylpentan-3-yl)naphthalen-2-yl]-2-propylisoquinolin-2-ium

C28H32N+ — CID 123439785

IUPAC1-[3-(3-methylpentan-3-yl)naphthalen-2-yl]-2-propylisoquinolin-2-ium
SMILESCCC[n+]1ccc2ccccc2c1-c1cc2ccccc2cc1C(C)(CC)CC
InChIInChI=1S/C28H32N/c1-5-17-29-18-16-21-12-10-11-15-24(21)27(29)25-19-22-13-8-9-14-23(22)20-26(25)28(4,6-2)7-3/h8-16,18-20H,5-7,17H2,1-4H3/q+1
InChIKeyFPTAKWCKCKKTAA-UHFFFAOYSA-N
MW382.57 g/mol
LogP7.44
Rot. Bonds6

About 1-[3-(3-methylpentan-3-yl)naphthalen-2-yl]-2-propylisoquinolin-2-ium

1-[3-(3-methylpentan-3-yl)naphthalen-2-yl]-2-propylisoquinolin-2-ium (PubChem CID 123439785) has the molecular formula C28H32N+ and a molecular weight of 382.57 g/mol. Its IUPAC name is 1-[3-(3-methylpentan-3-yl)naphthalen-2-yl]-2-propylisoquinolin-2-ium.

Molecular Properties

Compound Name1-[3-(3-methylpentan-3-yl)naphthalen-2-yl]-2-propylisoquinolin-2-ium
PubChem CID123439785
Molecular FormulaC28H32N+
Molecular Weight382.57 g/mol
Exact Mass382.25
IUPAC Name1-[3-(3-methylpentan-3-yl)naphthalen-2-yl]-2-propylisoquinolin-2-ium
SMILESCCC[n+]1ccc2ccccc2c1-c1cc2ccccc2cc1C(C)(CC)CC
InChIInChI=1S/C28H32N/c1-5-17-29-18-16-21-12-10-11-15-24(21)27(29)25-19-22-13-8-9-14-23(22)20-26(25)28(4,6-2)7-3/h8-16,18-20H,5-7,17H2,1-4H3/q+1
InChIKeyFPTAKWCKCKKTAA-UHFFFAOYSA-N
XLogP7.44
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[9,9-dimethyl-3-(3-methylpentan-3-yl)fluoren-2-yl]-2-ethylisoquinolin-2-ium
CID 123815382
6-butyl-2-ethyl-1-[2-(3-methylpentan-3-yl)phenyl]isoquinolin-2-ium
CID 123489768
1-ethyl-2-[3-(3-methylpentan-3-yl)naphthalen-2-yl]quinolin-1-ium
CID 123725780
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium
CID 139739720
2,3-ditert-butylnaphthalene
CID 14173307
6-methoxy-1-propylquinolin-1-ium
CID 782024
2-[9,9-dimethyl-3-(3-methylpentan-3-yl)fluoren-2-yl]quinoline
CID 126615875
(3-tert-butylnaphthalen-2-yl)oxy-[3-[3-(3-tert-butylnaphthalen-2-yl)oxyphosphanyloxynaphthalen-2-yl]naphthalen-2-yl]oxyphosphane
CID 20677953
CID 58986761
CID 58986761
1-(4-fluoro-2,3,5-trimethylphenyl)-7-[2-[1-(4-fluoro-2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]ethyl]-2-methylisoquinolin-2-ium
CID 170384740
2-(3-methylpentan-3-yl)triphenylene
CID 143326893

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylpentan-3-yl)naphthalen-2-yl]-2-propylisoquinolin-2-ium?
The IUPAC name of 1-[3-(3-methylpentan-3-yl)naphthalen-2-yl]-2-propylisoquinolin-2-ium (CID 123439785) is 1-[3-(3-methylpentan-3-yl)naphthalen-2-yl]-2-propylisoquinolin-2-ium.
What is the SMILES notation for 1-[3-(3-methylpentan-3-yl)naphthalen-2-yl]-2-propylisoquinolin-2-ium?
The canonical SMILES for 1-[3-(3-methylpentan-3-yl)naphthalen-2-yl]-2-propylisoquinolin-2-ium is CCC[n+]1ccc2ccccc2c1-c1cc2ccccc2cc1C(C)(CC)CC.
What is the InChIKey of 1-[3-(3-methylpentan-3-yl)naphthalen-2-yl]-2-propylisoquinolin-2-ium?
The InChIKey is FPTAKWCKCKKTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N/c1-5-17-29-18-16-21-12-10-11-15-24(21)27(29)25-19-22-13-8-9-14-23(22)20-26(25)28(4,6-2)7-3/h8-16,18-20H,5-7,17H2,1-4H3/q+1.
What are the key properties of 1-[3-(3-methylpentan-3-yl)naphthalen-2-yl]-2-propylisoquinolin-2-ium?
1-[3-(3-methylpentan-3-yl)naphthalen-2-yl]-2-propylisoquinolin-2-ium has a molecular weight of 382.57 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylpentan-3-yl)naphthalen-2-yl]-2-propylisoquinolin-2-ium is sourced from PubChem (CID 123439785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).