5-methyl-3-(6-methylcyclohexa-1,5-dien-1-yl)-4-[(3Z)-4-methylhexa-1,3,5-trien-3-yl]-2H-pyrrole

C19H23N — CID 126563146

IUPAC5-methyl-3-(6-methylcyclohexa-1,5-dien-1-yl)-4-[(3Z)-4-methylhexa-1,3,5-trien-3-yl]-2H-pyrrole
SMILESC=C/C(C)=C(/C=C)C1=C(C2=CCCC=C2C)CN=C1C
InChIInChI=1S/C19H23N/c1-6-13(3)16(7-2)19-15(5)20-12-18(19)17-11-9-8-10-14(17)4/h6-7,10-11H,1-2,8-9,12H2,3-5H3/b16-13-
InChIKeyCMNJHJAUOMOYGC-SSZFMOIBSA-N
MW265.40 g/mol
LogP5.11
Rot. Bonds4

About 5-methyl-3-(6-methylcyclohexa-1,5-dien-1-yl)-4-[(3Z)-4-methylhexa-1,3,5-trien-3-yl]-2H-pyrrole

5-methyl-3-(6-methylcyclohexa-1,5-dien-1-yl)-4-[(3Z)-4-methylhexa-1,3,5-trien-3-yl]-2H-pyrrole (PubChem CID 126563146) has the molecular formula C19H23N and a molecular weight of 265.40 g/mol. Its IUPAC name is 5-methyl-3-(6-methylcyclohexa-1,5-dien-1-yl)-4-[(3Z)-4-methylhexa-1,3,5-trien-3-yl]-2H-pyrrole.

Molecular Properties

Compound Name5-methyl-3-(6-methylcyclohexa-1,5-dien-1-yl)-4-[(3Z)-4-methylhexa-1,3,5-trien-3-yl]-2H-pyrrole
PubChem CID126563146
Molecular FormulaC19H23N
Molecular Weight265.40 g/mol
Exact Mass265.18
IUPAC Name5-methyl-3-(6-methylcyclohexa-1,5-dien-1-yl)-4-[(3Z)-4-methylhexa-1,3,5-trien-3-yl]-2H-pyrrole
SMILESC=C/C(C)=C(/C=C)C1=C(C2=CCCC=C2C)CN=C1C
InChIInChI=1S/C19H23N/c1-6-13(3)16(7-2)19-15(5)20-12-18(19)17-11-9-8-10-14(17)4/h6-7,10-11H,1-2,8-9,12H2,3-5H3/b16-13-
InChIKeyCMNJHJAUOMOYGC-SSZFMOIBSA-N
XLogP5.11
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.40
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(6-methylcyclohexa-1,5-dien-1-yl)-4-[(3Z)-4-methylhexa-1,3,5-trien-3-yl]-2H-pyrrole?
The IUPAC name of 5-methyl-3-(6-methylcyclohexa-1,5-dien-1-yl)-4-[(3Z)-4-methylhexa-1,3,5-trien-3-yl]-2H-pyrrole (CID 126563146) is 5-methyl-3-(6-methylcyclohexa-1,5-dien-1-yl)-4-[(3Z)-4-methylhexa-1,3,5-trien-3-yl]-2H-pyrrole.
What is the SMILES notation for 5-methyl-3-(6-methylcyclohexa-1,5-dien-1-yl)-4-[(3Z)-4-methylhexa-1,3,5-trien-3-yl]-2H-pyrrole?
The canonical SMILES for 5-methyl-3-(6-methylcyclohexa-1,5-dien-1-yl)-4-[(3Z)-4-methylhexa-1,3,5-trien-3-yl]-2H-pyrrole is C=C/C(C)=C(/C=C)C1=C(C2=CCCC=C2C)CN=C1C.
What is the InChIKey of 5-methyl-3-(6-methylcyclohexa-1,5-dien-1-yl)-4-[(3Z)-4-methylhexa-1,3,5-trien-3-yl]-2H-pyrrole?
The InChIKey is CMNJHJAUOMOYGC-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H23N/c1-6-13(3)16(7-2)19-15(5)20-12-18(19)17-11-9-8-10-14(17)4/h6-7,10-11H,1-2,8-9,12H2,3-5H3/b16-13-.
What are the key properties of 5-methyl-3-(6-methylcyclohexa-1,5-dien-1-yl)-4-[(3Z)-4-methylhexa-1,3,5-trien-3-yl]-2H-pyrrole?
5-methyl-3-(6-methylcyclohexa-1,5-dien-1-yl)-4-[(3Z)-4-methylhexa-1,3,5-trien-3-yl]-2H-pyrrole has a molecular weight of 265.40 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(6-methylcyclohexa-1,5-dien-1-yl)-4-[(3Z)-4-methylhexa-1,3,5-trien-3-yl]-2H-pyrrole is sourced from PubChem (CID 126563146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).