1-[3-[5-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2-ethenylphenyl]buta-1,3-dien-2-yl]pyrrolidine;ethane;2-methylprop-1-ene;1,2-xylene

C36H51N — CID 142991263

IUPAC1-[3-[5-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2-ethenylphenyl]buta-1,3-dien-2-yl]pyrrolidine;ethane;2-methylprop-1-ene;1,2-xylene
SMILESC=C(C)C.C=Cc1ccc(/C=C(\C)C(=C)C)cc1C(=C)C(=C)N1CCCC1.CC.Cc1ccccc1C
InChIInChI=1S/C22H27N.C8H10.C4H8.C2H6/c1-7-21-11-10-20(14-17(4)16(2)3)15-22(21)18(5)19(6)23-12-8-9-13-23;1-7-5-3-4-6-8(7)2;1-4(2)3;1-2/h7,10-11,14-15H,1-2,5-6,8-9,12-13H2,3-4H3;3-6H,1-2H3;1H2,2-3H3;1-2H3/b17-14+;;;
InChIKeyJRHBYAIOZACQQB-AUQFLERXSA-N
MW497.81 g/mol
LogP10.84
Rot. Bonds6

About 1-[3-[5-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2-ethenylphenyl]buta-1,3-dien-2-yl]pyrrolidine;ethane;2-methylprop-1-ene;1,2-xylene

1-[3-[5-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2-ethenylphenyl]buta-1,3-dien-2-yl]pyrrolidine;ethane;2-methylprop-1-ene;1,2-xylene (PubChem CID 142991263) has the molecular formula C36H51N and a molecular weight of 497.81 g/mol. Its IUPAC name is 1-[3-[5-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2-ethenylphenyl]buta-1,3-dien-2-yl]pyrrolidine;ethane;2-methylprop-1-ene;1,2-xylene.

Molecular Properties

Compound Name1-[3-[5-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2-ethenylphenyl]buta-1,3-dien-2-yl]pyrrolidine;ethane;2-methylprop-1-ene;1,2-xylene
PubChem CID142991263
Molecular FormulaC36H51N
Molecular Weight497.81 g/mol
Exact Mass497.40
IUPAC Name1-[3-[5-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2-ethenylphenyl]buta-1,3-dien-2-yl]pyrrolidine;ethane;2-methylprop-1-ene;1,2-xylene
SMILESC=C(C)C.C=Cc1ccc(/C=C(\C)C(=C)C)cc1C(=C)C(=C)N1CCCC1.CC.Cc1ccccc1C
InChIInChI=1S/C22H27N.C8H10.C4H8.C2H6/c1-7-21-11-10-20(14-17(4)16(2)3)15-22(21)18(5)19(6)23-12-8-9-13-23;1-7-5-3-4-6-8(7)2;1-4(2)3;1-2/h7,10-11,14-15H,1-2,5-6,8-9,12-13H2,3-4H3;3-6H,1-2H3;1H2,2-3H3;1-2H3/b17-14+;;;
InChIKeyJRHBYAIOZACQQB-AUQFLERXSA-N
XLogP10.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 510.84
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 1-[3-[5-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2-ethenylphenyl]buta-1,3-dien-2-yl]pyrrolidine;ethane;2-methylprop-1-ene;1,2-xylene with MolForge

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Related Compounds

1,2-dimethyl-4-[(1E)-2-methyl-3-(2-methylphenyl)buta-1,3-dienyl]benzene
CID 145169100
1-[4-[(1Z)-2,3-dimethylbuta-1,3-dienyl]phenyl]pyrrolidine
CID 170180536
1-ethenyl-2-methylbenzene;2-methylprop-1-ene;hydrobromide
CID 174713948
ethane;bis(1-ethenyl-2-prop-1-en-2-ylbenzene)
CID 144540747
ethane;1-ethenyl-3-methyl-2-prop-1-en-2-ylbenzene
CID 144517802
1-[(Z)-2-(2-methylphenyl)-1-phenylethenyl]pyrrolidine
CID 135078220
1-[(E)-2-(2-methylphenyl)-1-phenylethenyl]pyrrolidine
CID 101409440
1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2,4,5-trimethylbenzene;ethane
CID 145367667
ethane;1-ethenyl-2-prop-1-en-2-ylbenzene;methane
CID 143293542
1,2-dimethyl-4-[3-methyl-4-[(3E)-3-methyl-4-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]benzene;ethane
CID 142037607
acetylene;azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone;ethane;1-methyl-2-[(3E)-penta-1,3-dien-3-yl]benzene;2-methylprop-1-ene
CID 144998487
2-buta-1,3-dien-2-yl-1-ethenyl-3-methylbenzene
CID 145265911

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2-ethenylphenyl]buta-1,3-dien-2-yl]pyrrolidine;ethane;2-methylprop-1-ene;1,2-xylene?
The IUPAC name of 1-[3-[5-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2-ethenylphenyl]buta-1,3-dien-2-yl]pyrrolidine;ethane;2-methylprop-1-ene;1,2-xylene (CID 142991263) is 1-[3-[5-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2-ethenylphenyl]buta-1,3-dien-2-yl]pyrrolidine;ethane;2-methylprop-1-ene;1,2-xylene.
What is the SMILES notation for 1-[3-[5-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2-ethenylphenyl]buta-1,3-dien-2-yl]pyrrolidine;ethane;2-methylprop-1-ene;1,2-xylene?
The canonical SMILES for 1-[3-[5-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2-ethenylphenyl]buta-1,3-dien-2-yl]pyrrolidine;ethane;2-methylprop-1-ene;1,2-xylene is C=C(C)C.C=Cc1ccc(/C=C(\C)C(=C)C)cc1C(=C)C(=C)N1CCCC1.CC.Cc1ccccc1C.
What is the InChIKey of 1-[3-[5-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2-ethenylphenyl]buta-1,3-dien-2-yl]pyrrolidine;ethane;2-methylprop-1-ene;1,2-xylene?
The InChIKey is JRHBYAIOZACQQB-AUQFLERXSA-N. The full InChI is InChI=1S/C22H27N.C8H10.C4H8.C2H6/c1-7-21-11-10-20(14-17(4)16(2)3)15-22(21)18(5)19(6)23-12-8-9-13-23;1-7-5-3-4-6-8(7)2;1-4(2)3;1-2/h7,10-11,14-15H,1-2,5-6,8-9,12-13H2,3-4H3;3-6H,1-2H3;1H2,2-3H3;1-2H3/b17-14+;;;.
What are the key properties of 1-[3-[5-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2-ethenylphenyl]buta-1,3-dien-2-yl]pyrrolidine;ethane;2-methylprop-1-ene;1,2-xylene?
1-[3-[5-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2-ethenylphenyl]buta-1,3-dien-2-yl]pyrrolidine;ethane;2-methylprop-1-ene;1,2-xylene has a molecular weight of 497.81 g/mol, XLogP of 10.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2-ethenylphenyl]buta-1,3-dien-2-yl]pyrrolidine;ethane;2-methylprop-1-ene;1,2-xylene is sourced from PubChem (CID 142991263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).