ethane;methane;2-methyl-5-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]isoindole-1,3-dione;bis(prop-1-yne)

C35H54N2O4 — CID 158185067

IUPACethane;methane;2-methyl-5-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]isoindole-1,3-dione;bis(prop-1-yne)
SMILESC.C.C#CC.C#CC.CC.CC.CC.CC.CN1C(=O)c2ccc(Cc3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O
InChIInChI=1S/C19H14N2O4.2C3H4.4C2H6.2CH4/c1-20-16(22)12-5-3-10(8-14(12)18(20)24)7-11-4-6-13-15(9-11)19(25)21(2)17(13)23;2*1-3-2;4*1-2;;/h3-6,8-9H,7H2,1-2H3;2*1H,2H3;4*1-2H3;2*1H4
InChIKeyFZAWOCZEEGOJCH-UHFFFAOYSA-N
MW566.83 g/mol
LogP8.39
Rot. Bonds2

About ethane;methane;2-methyl-5-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]isoindole-1,3-dione;bis(prop-1-yne)

ethane;methane;2-methyl-5-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]isoindole-1,3-dione;bis(prop-1-yne) (PubChem CID 158185067) has the molecular formula C35H54N2O4 and a molecular weight of 566.83 g/mol. Its IUPAC name is ethane;methane;2-methyl-5-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]isoindole-1,3-dione;bis(prop-1-yne).

Molecular Properties

Compound Nameethane;methane;2-methyl-5-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]isoindole-1,3-dione;bis(prop-1-yne)
PubChem CID158185067
Molecular FormulaC35H54N2O4
Molecular Weight566.83 g/mol
Exact Mass566.41
IUPAC Nameethane;methane;2-methyl-5-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]isoindole-1,3-dione;bis(prop-1-yne)
SMILESC.C.C#CC.C#CC.CC.CC.CC.CC.CN1C(=O)c2ccc(Cc3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O
InChIInChI=1S/C19H14N2O4.2C3H4.4C2H6.2CH4/c1-20-16(22)12-5-3-10(8-14(12)18(20)24)7-11-4-6-13-15(9-11)19(25)21(2)17(13)23;2*1-3-2;4*1-2;;/h3-6,8-9H,7H2,1-2H3;2*1H,2H3;4*1-2H3;2*1H4
InChIKeyFZAWOCZEEGOJCH-UHFFFAOYSA-N
XLogP8.39
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.83
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(1,3-dioxo-2-propylisoindol-5-yl)methyl]-2-methylisoindole-1,3-dione
CID 58078332
5-(aminomethyl)-2-methylisoindole-1,3-dione
CID 82404123
2-methyl-5-(2-phosphanylethyl)isoindole-1,3-dione
CID 143335808
2-methyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)isoindole-1,3-dione
CID 973288
5-(1,3-dihydroisoindol-2-ylmethyl)-2-methylisoindole-1,3-dione
CID 91199484
5-ethynyl-2-methylisoindole-1,3-dione;toluene
CID 91598252
2-methyl-1,3-dioxoisoindole-5-diazonium
CID 101332982
ethane;2-methyl-5-[2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione
CID 143852340
2-methyl-5-[2-[4-[(4-methylphenyl)methyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 90278436
2-methyl-5-[(4-methylphenyl)methylamino]isoindole-1,3-dione
CID 10755204
5-ethynyl-2-methylisoindole-1,3-dione;2-methyl-5-(2-phenylethynyl)isoindole-1,3-dione
CID 160590417
5-[[4-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)methyl]phenyl]propan-2-yl]phenyl]methyl]-2-propan-2-ylisoindole-1,3-dione
CID 90193913

Frequently Asked Questions

What is the IUPAC name of ethane;methane;2-methyl-5-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]isoindole-1,3-dione;bis(prop-1-yne)?
The IUPAC name of ethane;methane;2-methyl-5-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]isoindole-1,3-dione;bis(prop-1-yne) (CID 158185067) is ethane;methane;2-methyl-5-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]isoindole-1,3-dione;bis(prop-1-yne).
What is the SMILES notation for ethane;methane;2-methyl-5-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]isoindole-1,3-dione;bis(prop-1-yne)?
The canonical SMILES for ethane;methane;2-methyl-5-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]isoindole-1,3-dione;bis(prop-1-yne) is C.C.C#CC.C#CC.CC.CC.CC.CC.CN1C(=O)c2ccc(Cc3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O.
What is the InChIKey of ethane;methane;2-methyl-5-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]isoindole-1,3-dione;bis(prop-1-yne)?
The InChIKey is FZAWOCZEEGOJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4.2C3H4.4C2H6.2CH4/c1-20-16(22)12-5-3-10(8-14(12)18(20)24)7-11-4-6-13-15(9-11)19(25)21(2)17(13)23;2*1-3-2;4*1-2;;/h3-6,8-9H,7H2,1-2H3;2*1H,2H3;4*1-2H3;2*1H4.
What are the key properties of ethane;methane;2-methyl-5-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]isoindole-1,3-dione;bis(prop-1-yne)?
ethane;methane;2-methyl-5-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]isoindole-1,3-dione;bis(prop-1-yne) has a molecular weight of 566.83 g/mol, XLogP of 8.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2-methyl-5-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]isoindole-1,3-dione;bis(prop-1-yne) is sourced from PubChem (CID 158185067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).