benzene;buta-1,3-diene;2,7-dimethyl-3,4-dihydro-1H-isoquinoline;prop-1-ene

C24H33N — CID 155698278

IUPACbenzene;buta-1,3-diene;2,7-dimethyl-3,4-dihydro-1H-isoquinoline;prop-1-ene
SMILESC=CC.C=CC=C.Cc1ccc2c(c1)CN(C)CC2.c1ccccc1
InChIInChI=1S/C11H15N.C6H6.C4H6.C3H6/c1-9-3-4-10-5-6-12(2)8-11(10)7-9;1-2-4-6-5-3-1;1-3-4-2;1-3-2/h3-4,7H,5-6,8H2,1-2H3;1-6H;3-4H,1-2H2;3H,1H2,2H3
InChIKeyCDUNWYJXELTEEU-UHFFFAOYSA-N
MW335.54 g/mol
LogP6.22
Rot. Bonds1

About benzene;buta-1,3-diene;2,7-dimethyl-3,4-dihydro-1H-isoquinoline;prop-1-ene

benzene;buta-1,3-diene;2,7-dimethyl-3,4-dihydro-1H-isoquinoline;prop-1-ene (PubChem CID 155698278) has the molecular formula C24H33N and a molecular weight of 335.54 g/mol. Its IUPAC name is benzene;buta-1,3-diene;2,7-dimethyl-3,4-dihydro-1H-isoquinoline;prop-1-ene.

Molecular Properties

Compound Namebenzene;buta-1,3-diene;2,7-dimethyl-3,4-dihydro-1H-isoquinoline;prop-1-ene
PubChem CID155698278
Molecular FormulaC24H33N
Molecular Weight335.54 g/mol
Exact Mass335.26
IUPAC Namebenzene;buta-1,3-diene;2,7-dimethyl-3,4-dihydro-1H-isoquinoline;prop-1-ene
SMILESC=CC.C=CC=C.Cc1ccc2c(c1)CN(C)CC2.c1ccccc1
InChIInChI=1S/C11H15N.C6H6.C4H6.C3H6/c1-9-3-4-10-5-6-12(2)8-11(10)7-9;1-2-4-6-5-3-1;1-3-4-2;1-3-2/h3-4,7H,5-6,8H2,1-2H3;1-6H;3-4H,1-2H2;3H,1H2,2H3
InChIKeyCDUNWYJXELTEEU-UHFFFAOYSA-N
XLogP6.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.54
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze benzene;buta-1,3-diene;2,7-dimethyl-3,4-dihydro-1H-isoquinoline;prop-1-ene with MolForge

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Related Compounds

2-methyl-3,4-dihydro-1H-isoquinoline;propane;prop-1-ene
CID 143297681
7-methyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 138537394
6-but-3-enyl-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 123769197
2-methyl-7-prop-1-en-2-yl-3,4-dihydro-1H-isoquinoline
CID 143924095
methane;2-methyl-3,4-dihydro-1H-isoquinoline
CID 161283116
1,6-dimethyl-2,3-dihydroindole
CID 59833304
buta-1,3-diene;2-methyl-6-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 155698227
acetaldehyde;ethane;2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 176703540
4-[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine
CID 59017452
7-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 162521919
methanol;2-methyl-3,4-dihydro-1H-isoquinoline
CID 142001874
2,6-dimethyl-3,4-dihydro-1H-isoquinoline;N-methylnaphthalene-2-carboxamide
CID 178169008

Frequently Asked Questions

What is the IUPAC name of benzene;buta-1,3-diene;2,7-dimethyl-3,4-dihydro-1H-isoquinoline;prop-1-ene?
The IUPAC name of benzene;buta-1,3-diene;2,7-dimethyl-3,4-dihydro-1H-isoquinoline;prop-1-ene (CID 155698278) is benzene;buta-1,3-diene;2,7-dimethyl-3,4-dihydro-1H-isoquinoline;prop-1-ene.
What is the SMILES notation for benzene;buta-1,3-diene;2,7-dimethyl-3,4-dihydro-1H-isoquinoline;prop-1-ene?
The canonical SMILES for benzene;buta-1,3-diene;2,7-dimethyl-3,4-dihydro-1H-isoquinoline;prop-1-ene is C=CC.C=CC=C.Cc1ccc2c(c1)CN(C)CC2.c1ccccc1.
What is the InChIKey of benzene;buta-1,3-diene;2,7-dimethyl-3,4-dihydro-1H-isoquinoline;prop-1-ene?
The InChIKey is CDUNWYJXELTEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N.C6H6.C4H6.C3H6/c1-9-3-4-10-5-6-12(2)8-11(10)7-9;1-2-4-6-5-3-1;1-3-4-2;1-3-2/h3-4,7H,5-6,8H2,1-2H3;1-6H;3-4H,1-2H2;3H,1H2,2H3.
What are the key properties of benzene;buta-1,3-diene;2,7-dimethyl-3,4-dihydro-1H-isoquinoline;prop-1-ene?
benzene;buta-1,3-diene;2,7-dimethyl-3,4-dihydro-1H-isoquinoline;prop-1-ene has a molecular weight of 335.54 g/mol, XLogP of 6.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;buta-1,3-diene;2,7-dimethyl-3,4-dihydro-1H-isoquinoline;prop-1-ene is sourced from PubChem (CID 155698278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).