3-[(2E,4Z)-5-(5-butyl-2H-pyrrol-3-yl)-2,4-dimethylpenta-2,4-dienyl]-1,6-dimethylazepane

C23H38N2 — CID 129066197

IUPAC3-[(2E,4Z)-5-(5-butyl-2H-pyrrol-3-yl)-2,4-dimethylpenta-2,4-dienyl]-1,6-dimethylazepane
SMILESCCCCC1=NCC(/C=C(C)\C=C(/C)CC2CCC(C)CN(C)C2)=C1
InChIInChI=1S/C23H38N2/c1-6-7-8-23-14-22(15-24-23)13-20(4)11-19(3)12-21-10-9-18(2)16-25(5)17-21/h11,13-14,18,21H,6-10,12,15-17H2,1-5H3/b19-11+,20-13-
InChIKeyAFRSXNSICNZZDB-JXDNEEOESA-N
MW342.57 g/mol
LogP5.82
Rot. Bonds7

About 3-[(2E,4Z)-5-(5-butyl-2H-pyrrol-3-yl)-2,4-dimethylpenta-2,4-dienyl]-1,6-dimethylazepane

3-[(2E,4Z)-5-(5-butyl-2H-pyrrol-3-yl)-2,4-dimethylpenta-2,4-dienyl]-1,6-dimethylazepane (PubChem CID 129066197) has the molecular formula C23H38N2 and a molecular weight of 342.57 g/mol. Its IUPAC name is 3-[(2E,4Z)-5-(5-butyl-2H-pyrrol-3-yl)-2,4-dimethylpenta-2,4-dienyl]-1,6-dimethylazepane.

Molecular Properties

Compound Name3-[(2E,4Z)-5-(5-butyl-2H-pyrrol-3-yl)-2,4-dimethylpenta-2,4-dienyl]-1,6-dimethylazepane
PubChem CID129066197
Molecular FormulaC23H38N2
Molecular Weight342.57 g/mol
Exact Mass342.30
IUPAC Name3-[(2E,4Z)-5-(5-butyl-2H-pyrrol-3-yl)-2,4-dimethylpenta-2,4-dienyl]-1,6-dimethylazepane
SMILESCCCCC1=NCC(/C=C(C)\C=C(/C)CC2CCC(C)CN(C)C2)=C1
InChIInChI=1S/C23H38N2/c1-6-7-8-23-14-22(15-24-23)13-20(4)11-19(3)12-21-10-9-18(2)16-25(5)17-21/h11,13-14,18,21H,6-10,12,15-17H2,1-5H3/b19-11+,20-13-
InChIKeyAFRSXNSICNZZDB-JXDNEEOESA-N
XLogP5.82
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-5-(5-butyl-2H-pyrrol-3-yl)-2,4-dimethylpenta-2,4-dienyl]-1,6-dimethylazepane?
The IUPAC name of 3-[(2E,4Z)-5-(5-butyl-2H-pyrrol-3-yl)-2,4-dimethylpenta-2,4-dienyl]-1,6-dimethylazepane (CID 129066197) is 3-[(2E,4Z)-5-(5-butyl-2H-pyrrol-3-yl)-2,4-dimethylpenta-2,4-dienyl]-1,6-dimethylazepane.
What is the SMILES notation for 3-[(2E,4Z)-5-(5-butyl-2H-pyrrol-3-yl)-2,4-dimethylpenta-2,4-dienyl]-1,6-dimethylazepane?
The canonical SMILES for 3-[(2E,4Z)-5-(5-butyl-2H-pyrrol-3-yl)-2,4-dimethylpenta-2,4-dienyl]-1,6-dimethylazepane is CCCCC1=NCC(/C=C(C)\C=C(/C)CC2CCC(C)CN(C)C2)=C1.
What is the InChIKey of 3-[(2E,4Z)-5-(5-butyl-2H-pyrrol-3-yl)-2,4-dimethylpenta-2,4-dienyl]-1,6-dimethylazepane?
The InChIKey is AFRSXNSICNZZDB-JXDNEEOESA-N. The full InChI is InChI=1S/C23H38N2/c1-6-7-8-23-14-22(15-24-23)13-20(4)11-19(3)12-21-10-9-18(2)16-25(5)17-21/h11,13-14,18,21H,6-10,12,15-17H2,1-5H3/b19-11+,20-13-.
What are the key properties of 3-[(2E,4Z)-5-(5-butyl-2H-pyrrol-3-yl)-2,4-dimethylpenta-2,4-dienyl]-1,6-dimethylazepane?
3-[(2E,4Z)-5-(5-butyl-2H-pyrrol-3-yl)-2,4-dimethylpenta-2,4-dienyl]-1,6-dimethylazepane has a molecular weight of 342.57 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-5-(5-butyl-2H-pyrrol-3-yl)-2,4-dimethylpenta-2,4-dienyl]-1,6-dimethylazepane is sourced from PubChem (CID 129066197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).