3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium

C26H30N+ — CID 123306134

IUPAC3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium
SMILESC=C1[n+]2ccc3cc(CCCC)ccc3c2-c2ccccc2C1(CC)CC
InChIInChI=1S/C26H30N/c1-5-8-11-20-14-15-22-21(18-20)16-17-27-19(4)26(6-2,7-3)24-13-10-9-12-23(24)25(22)27/h9-10,12-18H,4-8,11H2,1-3H3/q+1
InChIKeyIHBMCBOPOWOYRW-UHFFFAOYSA-N
MW356.53 g/mol
LogP6.68
Rot. Bonds5

About 3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium

3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium (PubChem CID 123306134) has the molecular formula C26H30N+ and a molecular weight of 356.53 g/mol. Its IUPAC name is 3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium
PubChem CID123306134
Molecular FormulaC26H30N+
Molecular Weight356.53 g/mol
Exact Mass356.24
IUPAC Name3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium
SMILESC=C1[n+]2ccc3cc(CCCC)ccc3c2-c2ccccc2C1(CC)CC
InChIInChI=1S/C26H30N/c1-5-8-11-20-14-15-22-21(18-20)16-17-27-19(4)26(6-2,7-3)24-13-10-9-12-23(24)25(22)27/h9-10,12-18H,4-8,11H2,1-3H3/q+1
InChIKeyIHBMCBOPOWOYRW-UHFFFAOYSA-N
XLogP6.68
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium
CID 123556563
CID 58986761
CID 58986761
6-butyl-2-ethyl-1-[2-(3-methylpentan-3-yl)phenyl]isoquinolin-2-ium
CID 123489768
2-butan-2-yl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium
CID 123670434
16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene
CID 123266787
2-butyl-7-[7-(9,9-dipropylfluoren-2-yl)-9,9-dipropylfluoren-2-yl]-9,9-dipropylfluorene;2-(9,9-dipropylfluoren-2-yl)-7-[7-[3-[3-[3-[7-[7-(9,9-dipropylfluoren-2-yl)-9,9-dipropylfluoren-2-yl]-9,9-dipropylfluoren-2-yl]propyl]-5-methylphenyl]propyl]-9,9-dipropylfluoren-2-yl]-9,9-dipropylfluorene
CID 159560822
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
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
10-bromo-2-butylanthracene
CID 155699730
11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium
CID 58761341
2-butyltetracene
CID 177478805
2-butylpentacene
CID 172754039

Frequently Asked Questions

What is the IUPAC name of 3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium?
The IUPAC name of 3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium (CID 123306134) is 3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium.
What is the SMILES notation for 3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium?
The canonical SMILES for 3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium is C=C1[n+]2ccc3cc(CCCC)ccc3c2-c2ccccc2C1(CC)CC.
What is the InChIKey of 3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium?
The InChIKey is IHBMCBOPOWOYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N/c1-5-8-11-20-14-15-22-21(18-20)16-17-27-19(4)26(6-2,7-3)24-13-10-9-12-23(24)25(22)27/h9-10,12-18H,4-8,11H2,1-3H3/q+1.
What are the key properties of 3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium?
3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium has a molecular weight of 356.53 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 123306134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).