6-butyl-2-ethyl-1-[2-(3-methylpentan-3-yl)phenyl]isoquinolin-2-ium

C27H36N+ — CID 123489768

IUPAC6-butyl-2-ethyl-1-[2-(3-methylpentan-3-yl)phenyl]isoquinolin-2-ium
SMILESCCCCc1ccc2c(-c3ccccc3C(C)(CC)CC)[n+](CC)ccc2c1
InChIInChI=1S/C27H36N/c1-6-10-13-21-16-17-23-22(20-21)18-19-28(9-4)26(23)24-14-11-12-15-25(24)27(5,7-2)8-3/h11-12,14-20H,6-10,13H2,1-5H3/q+1
InChIKeyHROVRXPZOIBZOV-UHFFFAOYSA-N
MW374.59 g/mol
LogP7.23
Rot. Bonds8

About 6-butyl-2-ethyl-1-[2-(3-methylpentan-3-yl)phenyl]isoquinolin-2-ium

6-butyl-2-ethyl-1-[2-(3-methylpentan-3-yl)phenyl]isoquinolin-2-ium (PubChem CID 123489768) has the molecular formula C27H36N+ and a molecular weight of 374.59 g/mol. Its IUPAC name is 6-butyl-2-ethyl-1-[2-(3-methylpentan-3-yl)phenyl]isoquinolin-2-ium.

Molecular Properties

Compound Name6-butyl-2-ethyl-1-[2-(3-methylpentan-3-yl)phenyl]isoquinolin-2-ium
PubChem CID123489768
Molecular FormulaC27H36N+
Molecular Weight374.59 g/mol
Exact Mass374.28
IUPAC Name6-butyl-2-ethyl-1-[2-(3-methylpentan-3-yl)phenyl]isoquinolin-2-ium
SMILESCCCCc1ccc2c(-c3ccccc3C(C)(CC)CC)[n+](CC)ccc2c1
InChIInChI=1S/C27H36N/c1-6-10-13-21-16-17-23-22(20-21)18-19-28(9-4)26(23)24-14-11-12-15-25(24)27(5,7-2)8-3/h11-12,14-20H,6-10,13H2,1-5H3/q+1
InChIKeyHROVRXPZOIBZOV-UHFFFAOYSA-N
XLogP7.23
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 57.23
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-[3-(3-methylpentan-3-yl)naphthalen-2-yl]-2-propylisoquinolin-2-ium
CID 123439785
3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium
CID 123306134
CID 58986761
CID 58986761
10-bromo-2-butylanthracene
CID 155699730
2-butylpentacene
CID 172754039
2-butyltetracene
CID 177478805
12-butyl-18,18-diethyl-27-oxa-17,20-diazoniahexacyclo[17.8.0.02,7.08,17.09,14.020,25]heptacosa-1(19),2,4,6,8(17),9(14),10,12,15,20,22,24-dodecaen-26-one
CID 123320543
11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium
CID 58761341
9-butyl-15,16-diethyl-15,16-dimethyl-14-azoniahexacyclo[18.2.2.02,19.04,17.05,14.06,11]tetracosa-2(19),3,5(14),6(11),7,9,12,17-octaene
CID 123855583
2-butyl-6-propylnaphthalene
CID 58232616
7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene
CID 102525552
6-pentylnaphthalen-1-ol
CID 69480806

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-ethyl-1-[2-(3-methylpentan-3-yl)phenyl]isoquinolin-2-ium?
The IUPAC name of 6-butyl-2-ethyl-1-[2-(3-methylpentan-3-yl)phenyl]isoquinolin-2-ium (CID 123489768) is 6-butyl-2-ethyl-1-[2-(3-methylpentan-3-yl)phenyl]isoquinolin-2-ium.
What is the SMILES notation for 6-butyl-2-ethyl-1-[2-(3-methylpentan-3-yl)phenyl]isoquinolin-2-ium?
The canonical SMILES for 6-butyl-2-ethyl-1-[2-(3-methylpentan-3-yl)phenyl]isoquinolin-2-ium is CCCCc1ccc2c(-c3ccccc3C(C)(CC)CC)[n+](CC)ccc2c1.
What is the InChIKey of 6-butyl-2-ethyl-1-[2-(3-methylpentan-3-yl)phenyl]isoquinolin-2-ium?
The InChIKey is HROVRXPZOIBZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N/c1-6-10-13-21-16-17-23-22(20-21)18-19-28(9-4)26(23)24-14-11-12-15-25(24)27(5,7-2)8-3/h11-12,14-20H,6-10,13H2,1-5H3/q+1.
What are the key properties of 6-butyl-2-ethyl-1-[2-(3-methylpentan-3-yl)phenyl]isoquinolin-2-ium?
6-butyl-2-ethyl-1-[2-(3-methylpentan-3-yl)phenyl]isoquinolin-2-ium has a molecular weight of 374.59 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-ethyl-1-[2-(3-methylpentan-3-yl)phenyl]isoquinolin-2-ium is sourced from PubChem (CID 123489768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).