2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline

C26H35N — CID 144782134

IUPAC2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline
SMILESCCC(C)C.CCC=CCC1CC(C)=CC=C1c1nccc2ccccc12
InChIInChI=1S/C21H23N.C5H12/c1-3-4-5-9-18-15-16(2)11-12-20(18)21-19-10-7-6-8-17(19)13-14-22-21;1-4-5(2)3/h4-8,10-14,18H,3,9,15H2,1-2H3;5H,4H2,1-3H3
InChIKeyQBOCDGSZVPGBLH-UHFFFAOYSA-N
MW361.57 g/mol
LogP7.99
Rot. Bonds5

About 2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline

2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline (PubChem CID 144782134) has the molecular formula C26H35N and a molecular weight of 361.57 g/mol. Its IUPAC name is 2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline.

Molecular Properties

Compound Name2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline
PubChem CID144782134
Molecular FormulaC26H35N
Molecular Weight361.57 g/mol
Exact Mass361.28
IUPAC Name2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline
SMILESCCC(C)C.CCC=CCC1CC(C)=CC=C1c1nccc2ccccc12
InChIInChI=1S/C21H23N.C5H12/c1-3-4-5-9-18-15-16(2)11-12-20(18)21-19-10-7-6-8-17(19)13-14-22-21;1-4-5(2)3/h4-8,10-14,18H,3,9,15H2,1-2H3;5H,4H2,1-3H3
InChIKeyQBOCDGSZVPGBLH-UHFFFAOYSA-N
XLogP7.99
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(6-but-2-enyl-4-methylcyclohexa-1,3-dien-1-yl)isoquinoline
CID 145082671
but-1-ene;1-(3-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline
CID 144787298
1-[6-(2,3-dimethylhex-4-en-3-yl)-3-methylcyclohexa-1,3-dien-1-yl]isoquinoline
CID 142373858
3-but-2-enyl-6-fluoro-5,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9,11,13(17),14-heptaene;ethane;2-methylbutane
CID 145410492
(1R)-1-(1-isoquinolin-1-ylnaphthalen-2-yl)propan-1-ol
CID 134960094
1-(7-methyl-1H-indol-3-yl)isoquinoline
CID 118449722
1-(4-ethylphenyl)isoquinoline
CID 58184660
5-[1-(azetidin-3-yl)ethyl]-3-isoquinolin-1-yl-1,2,4-oxadiazole
CID 116682532
1-[6-(2-methyl-1-prop-1-enylcyclopropyl)cyclohexa-1,3-dien-1-yl]isoquinoline
CID 126591577
formic acid;1-methylisoquinoline
CID 175196109
1-(1-chloro-2-methyl-1-phenylpropyl)isoquinoline
CID 163213075
1-(2-methylbutyl)isoquinoline;hydroiodide
CID 173406733

Frequently Asked Questions

What is the IUPAC name of 2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline?
The IUPAC name of 2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline (CID 144782134) is 2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline.
What is the SMILES notation for 2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline?
The canonical SMILES for 2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline is CCC(C)C.CCC=CCC1CC(C)=CC=C1c1nccc2ccccc12.
What is the InChIKey of 2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline?
The InChIKey is QBOCDGSZVPGBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N.C5H12/c1-3-4-5-9-18-15-16(2)11-12-20(18)21-19-10-7-6-8-17(19)13-14-22-21;1-4-5(2)3/h4-8,10-14,18H,3,9,15H2,1-2H3;5H,4H2,1-3H3.
What are the key properties of 2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline?
2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline has a molecular weight of 361.57 g/mol, XLogP of 7.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane;1-(4-methyl-6-pent-2-enylcyclohexa-1,3-dien-1-yl)isoquinoline is sourced from PubChem (CID 144782134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).