6-(2-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloropyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

C50H58Cl2N2O2+2 — CID 153399625

About 6-(2-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloropyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

6-(2-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloropyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 153399625) has the molecular formula C50H58Cl2N2O2+2 and a molecular weight of 789.93 g/mol. Its IUPAC name is 6-(2-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloropyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 6-(2-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloropyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
• PubChem CID: 153399625
• Molecular Formula: C50H58Cl2N2O2+2
• Molecular Weight: 789.93 g/mol
• Exact Mass: 788.39
• IUPAC Name: 6-(2-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloropyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C([n+]3ccccc3Cl)CC2(C)C)C(C)(C)CC([n+]2ccccc2Cl)C1=O
• InChI: InChI=1S/C50H58Cl2N2O2/c1-35(21-17-23-37(3)27-29-41-39(5)47(55)43(33-49(41,7)8)53-31-15-13-25-45(53)51)19-11-12-20-36(2)22-18-24-38(4)28-30-42-40(6)48(56)44(34-50(42,9)10)54-32-16-14-26-46(54)52/h11-32,43-44H,33-34H2,1-10H3/q+2/b12-11+,21-17+,22-18+,29-27+,30-28+,35-19+,36-20+,37-23+,38-24+
• InChIKey: AWBUFQBEZDPARW-ICBPKLHCSA-N
• XLogP: 12.55
• TPSA: 41.90 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.93
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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 6-(2-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloropyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The IUPAC name of 6-(2-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloropyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 153399625) is 6-(2-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloropyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

What is the SMILES notation for 6-(2-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloropyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The canonical SMILES for 6-(2-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloropyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C([n+]3ccccc3Cl)CC2(C)C)C(C)(C)CC([n+]2ccccc2Cl)C1=O.

What is the InChIKey of 6-(2-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloropyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The InChIKey is AWBUFQBEZDPARW-ICBPKLHCSA-N. The full InChI is InChI=1S/C50H58Cl2N2O2/c1-35(21-17-23-37(3)27-29-41-39(5)47(55)43(33-49(41,7)8)53-31-15-13-25-45(53)51)19-11-12-20-36(2)22-18-24-38(4)28-30-42-40(6)48(56)44(34-50(42,9)10)54-32-16-14-26-46(54)52/h11-32,43-44H,33-34H2,1-10H3/q+2/b12-11+,21-17+,22-18+,29-27+,30-28+,35-19+,36-20+,37-23+,38-24+.

What are the key properties of 6-(2-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloropyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

6-(2-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloropyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 789.93 g/mol, XLogP of 12.55, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloropyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 153399625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).