1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium

C22H26N+ — CID 155637639

IUPAC1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
SMILESCc1ccc2c(-c3cc(C(C)C)cc(C)c3C)[n+](C)ccc2c1
InChIInChI=1S/C22H26N/c1-14(2)19-12-16(4)17(5)21(13-19)22-20-8-7-15(3)11-18(20)9-10-23(22)6/h7-14H,1-6H3/q+1
InChIKeyAXDNOJHMEKDFRG-UHFFFAOYSA-N
MW304.46 g/mol
LogP5.38
Rot. Bonds2

About 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium

1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium (PubChem CID 155637639) has the molecular formula C22H26N+ and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
PubChem CID155637639
Molecular FormulaC22H26N+
Molecular Weight304.46 g/mol
Exact Mass304.21
IUPAC Name1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium
SMILESCc1ccc2c(-c3cc(C(C)C)cc(C)c3C)[n+](C)ccc2c1
InChIInChI=1S/C22H26N/c1-14(2)19-12-16(4)17(5)21(13-19)22-20-8-7-15(3)11-18(20)9-10-23(22)6/h7-14H,1-6H3/q+1
InChIKeyAXDNOJHMEKDFRG-UHFFFAOYSA-N
XLogP5.38
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.46
LogP ≤ 55.38
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

Triprolidine
CID 5282443
(+-)-Dimethindene
CID 21855
Pheniramine
CID 4761
6-Methylquinoline
CID 7059
Azatadine
CID 19861
Triprolidine Hydrochloride Anhydrous
CID 5702129
Isoquinoline
CID 8405
4-Methylquinoline
CID 10285
Benzo(F)Quinoline
CID 6796
Lauryl Isoquinolinium Bromide
CID 7132
8-Methylquinoline
CID 11910
3-Methylquinoline
CID 11926

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium?
The IUPAC name of 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium (CID 155637639) is 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium.
What is the SMILES notation for 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium?
The canonical SMILES for 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium is Cc1ccc2c(-c3cc(C(C)C)cc(C)c3C)[n+](C)ccc2c1.
What is the InChIKey of 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium?
The InChIKey is AXDNOJHMEKDFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N/c1-14(2)19-12-16(4)17(5)21(13-19)22-20-8-7-15(3)11-18(20)9-10-23(22)6/h7-14H,1-6H3/q+1.
What are the key properties of 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium?
1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium has a molecular weight of 304.46 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-5-propan-2-ylphenyl)-2,6-dimethylisoquinolin-2-ium is sourced from PubChem (CID 155637639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).