5-[(2Z,4E,6E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;[(4Z)-4-[(3E,5E)-6-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium;1-methyl-2-[(3E,5E,7Z)-3,4,5,6,7-pentamethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)nona-3,5,7-trien-2-ylidene]pyrrolidine

C80H125N4+3 — CID 159427216

About 5-[(2Z,4E,6E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;[(4Z)-4-[(3E,5E)-6-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium;1-methyl-2-[(3E,5E,7Z)-3,4,5,6,7-pentamethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)nona-3,5,7-trien-2-ylidene]pyrrolidine

5-[(2Z,4E,6E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;[(4Z)-4-[(3E,5E)-6-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium;1-methyl-2-[(3E,5E,7Z)-3,4,5,6,7-pentamethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)nona-3,5,7-trien-2-ylidene]pyrrolidine (PubChem CID 159427216) has the molecular formula C80H125N4+3 and a molecular weight of 1142.91 g/mol. Its IUPAC name is 5-[(2Z,4E,6E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;[(4Z)-4-[(3E,5E)-6-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium;1-methyl-2-[(3E,5E,7Z)-3,4,5,6,7-pentamethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)nona-3,5,7-trien-2-ylidene]pyrrolidine.

Molecular Properties

• Compound Name: 5-[(2Z,4E,6E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;[(4Z)-4-[(3E,5E)-6-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium;1-methyl-2-[(3E,5E,7Z)-3,4,5,6,7-pentamethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)nona-3,5,7-trien-2-ylidene]pyrrolidine
• PubChem CID: 159427216
• Molecular Formula: C80H125N4+3
• Molecular Weight: 1142.91 g/mol
• Exact Mass: 1141.99
• IUPAC Name: 5-[(2Z,4E,6E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;[(4Z)-4-[(3E,5E)-6-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium;1-methyl-2-[(3E,5E,7Z)-3,4,5,6,7-pentamethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)nona-3,5,7-trien-2-ylidene]pyrrolidine
• SMILES: CC(=C1CCCN1C)/C(C)=C(C)/C(C)=C(C)/C(C)=C(/C)C1=[N+](C)CCC1.CC1=C(/C(C)=C(C)/C(C)=C(C)/C(C)=C(/C)C2=[N+](C)CCC2)CC(C(C)C)=C1C.CC1=C(C)/C(=C(C)\C(C)=C(C)\C(C)=C(/C)C2=C(C)C(C)=C(C(C)C)C2)CC1=[N+](C)C
• InChI: InChI=1S/C29H44N.C27H42N.C24H39N2/c1-16(2)26-14-27(23(9)22(26)8)20(6)18(4)17(3)19(5)21(7)28-15-29(30(12)13)25(11)24(28)10;1-16(2)25-15-26(23(9)22(25)8)21(7)19(5)17(3)18(4)20(6)24(10)27-13-12-14-28(27)11;1-16(17(2)19(4)21(6)23-12-10-14-25(23)8)18(3)20(5)22(7)24-13-11-15-26(24)9/h16H,14-15H2,1-13H3;16H,12-15H2,1-11H3;10-15H2,1-9H3/q3*+1/b19-17+,20-18+,28-21-;18-17+,21-19+,24-20-
• InChIKey: LQNCCCJOUVVAAQ-AFVLGMEHSA-N
• XLogP: 21.56
• TPSA: 12.27 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1142.91
LogP ≤ 5	21.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2Z,4E,6E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;[(4Z)-4-[(3E,5E)-6-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium;1-methyl-2-[(3E,5E,7Z)-3,4,5,6,7-pentamethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)nona-3,5,7-trien-2-ylidene]pyrrolidine?

The IUPAC name of 5-[(2Z,4E,6E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;[(4Z)-4-[(3E,5E)-6-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium;1-methyl-2-[(3E,5E,7Z)-3,4,5,6,7-pentamethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)nona-3,5,7-trien-2-ylidene]pyrrolidine (CID 159427216) is 5-[(2Z,4E,6E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;[(4Z)-4-[(3E,5E)-6-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium;1-methyl-2-[(3E,5E,7Z)-3,4,5,6,7-pentamethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)nona-3,5,7-trien-2-ylidene]pyrrolidine.

What is the SMILES notation for 5-[(2Z,4E,6E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;[(4Z)-4-[(3E,5E)-6-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium;1-methyl-2-[(3E,5E,7Z)-3,4,5,6,7-pentamethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)nona-3,5,7-trien-2-ylidene]pyrrolidine?

The canonical SMILES for 5-[(2Z,4E,6E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;[(4Z)-4-[(3E,5E)-6-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium;1-methyl-2-[(3E,5E,7Z)-3,4,5,6,7-pentamethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)nona-3,5,7-trien-2-ylidene]pyrrolidine is CC(=C1CCCN1C)/C(C)=C(C)/C(C)=C(C)/C(C)=C(/C)C1=[N+](C)CCC1.CC1=C(/C(C)=C(C)/C(C)=C(C)/C(C)=C(/C)C2=[N+](C)CCC2)CC(C(C)C)=C1C.CC1=C(C)/C(=C(C)\C(C)=C(C)\C(C)=C(/C)C2=C(C)C(C)=C(C(C)C)C2)CC1=[N+](C)C.

What is the InChIKey of 5-[(2Z,4E,6E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;[(4Z)-4-[(3E,5E)-6-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium;1-methyl-2-[(3E,5E,7Z)-3,4,5,6,7-pentamethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)nona-3,5,7-trien-2-ylidene]pyrrolidine?

The InChIKey is LQNCCCJOUVVAAQ-AFVLGMEHSA-N. The full InChI is InChI=1S/C29H44N.C27H42N.C24H39N2/c1-16(2)26-14-27(23(9)22(26)8)20(6)18(4)17(3)19(5)21(7)28-15-29(30(12)13)25(11)24(28)10;1-16(2)25-15-26(23(9)22(25)8)21(7)19(5)17(3)18(4)20(6)24(10)27-13-12-14-28(27)11;1-16(17(2)19(4)21(6)23-12-10-14-25(23)8)18(3)20(5)22(7)24-13-11-15-26(24)9/h16H,14-15H2,1-13H3;16H,12-15H2,1-11H3;10-15H2,1-9H3/q3*+1/b19-17+,20-18+,28-21-;18-17+,21-19+,24-20-;.

What are the key properties of 5-[(2Z,4E,6E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;[(4Z)-4-[(3E,5E)-6-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium;1-methyl-2-[(3E,5E,7Z)-3,4,5,6,7-pentamethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)nona-3,5,7-trien-2-ylidene]pyrrolidine?

5-[(2Z,4E,6E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;[(4Z)-4-[(3E,5E)-6-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium;1-methyl-2-[(3E,5E,7Z)-3,4,5,6,7-pentamethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)nona-3,5,7-trien-2-ylidene]pyrrolidine has a molecular weight of 1142.91 g/mol, XLogP of 21.56, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2Z,4E,6E)-7-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5,6-tetramethylocta-2,4,6-trien-2-yl]-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;[(4Z)-4-[(3E,5E)-6-(2,3-dimethyl-4-propan-2-ylcyclopenta-1,3-dien-1-yl)-3,4,5-trimethylhepta-3,5-dien-2-ylidene]-2,3-dimethylcyclopent-2-en-1-ylidene]-dimethylazanium;1-methyl-2-[(3E,5E,7Z)-3,4,5,6,7-pentamethyl-8-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)nona-3,5,7-trien-2-ylidene]pyrrolidine is sourced from PubChem (CID 159427216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).