2-[(1E,3E,5E)-5-(3,3-dimethyl-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole

C31H46N2 — CID 146601545

IUPAC2-[(1E,3E,5E)-5-(3,3-dimethyl-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole
SMILESCC1(C)C(/C=C/C=C/C=C2/NC3=C(CCCCCCC3)C2(C)C)=NC2=C1CCCCCCC2
InChIInChI=1S/C31H46N2/c1-30(2)24-18-12-7-5-9-14-20-26(24)32-28(30)22-16-11-17-23-29-31(3,4)25-19-13-8-6-10-15-21-27(25)33-29/h11,16-17,22-23,32H,5-10,12-15,18-21H2,1-4H3/b16-11+,23-17+,28-22+
InChIKeyOJBMHWNNRBPBCT-KUURJLSTSA-N
MW446.72 g/mol
LogP9.09
Rot. Bonds3

About 2-[(1E,3E,5E)-5-(3,3-dimethyl-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole

2-[(1E,3E,5E)-5-(3,3-dimethyl-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole (PubChem CID 146601545) has the molecular formula C31H46N2 and a molecular weight of 446.72 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-5-(3,3-dimethyl-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole.

Molecular Properties

Compound Name2-[(1E,3E,5E)-5-(3,3-dimethyl-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole
PubChem CID146601545
Molecular FormulaC31H46N2
Molecular Weight446.72 g/mol
Exact Mass446.37
IUPAC Name2-[(1E,3E,5E)-5-(3,3-dimethyl-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole
SMILESCC1(C)C(/C=C/C=C/C=C2/NC3=C(CCCCCCC3)C2(C)C)=NC2=C1CCCCCCC2
InChIInChI=1S/C31H46N2/c1-30(2)24-18-12-7-5-9-14-20-26(24)32-28(30)22-16-11-17-23-29-31(3,4)25-19-13-8-6-10-15-21-27(25)33-29/h11,16-17,22-23,32H,5-10,12-15,18-21H2,1-4H3/b16-11+,23-17+,28-22+
InChIKeyOJBMHWNNRBPBCT-KUURJLSTSA-N
XLogP9.09
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1E,3E,5E)-5-(3,3-dimethyl-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E)-5-(3,3-dimethyl-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole?
The IUPAC name of 2-[(1E,3E,5E)-5-(3,3-dimethyl-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole (CID 146601545) is 2-[(1E,3E,5E)-5-(3,3-dimethyl-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole.
What is the SMILES notation for 2-[(1E,3E,5E)-5-(3,3-dimethyl-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole?
The canonical SMILES for 2-[(1E,3E,5E)-5-(3,3-dimethyl-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole is CC1(C)C(/C=C/C=C/C=C2/NC3=C(CCCCCCC3)C2(C)C)=NC2=C1CCCCCCC2.
What is the InChIKey of 2-[(1E,3E,5E)-5-(3,3-dimethyl-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole?
The InChIKey is OJBMHWNNRBPBCT-KUURJLSTSA-N. The full InChI is InChI=1S/C31H46N2/c1-30(2)24-18-12-7-5-9-14-20-26(24)32-28(30)22-16-11-17-23-29-31(3,4)25-19-13-8-6-10-15-21-27(25)33-29/h11,16-17,22-23,32H,5-10,12-15,18-21H2,1-4H3/b16-11+,23-17+,28-22+.
What are the key properties of 2-[(1E,3E,5E)-5-(3,3-dimethyl-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole?
2-[(1E,3E,5E)-5-(3,3-dimethyl-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole has a molecular weight of 446.72 g/mol, XLogP of 9.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E)-5-(3,3-dimethyl-1,4,5,6,7,8,9,10-octahydrocyclonona[b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole is sourced from PubChem (CID 146601545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).