6-(3-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-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 153399677

About 6-(3-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-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-(3-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-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 153399677) has the molecular formula C50H58Cl2N2O2+2 and a molecular weight of 789.93 g/mol. Its IUPAC name is 6-(3-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-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-(3-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-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: 153399677
• Molecular Formula: C50H58Cl2N2O2+2
• Molecular Weight: 789.93 g/mol
• Exact Mass: 788.39
• IUPAC Name: 6-(3-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-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+]3cccc(Cl)c3)CC2(C)C)C(C)(C)CC([n+]2cccc(Cl)c2)C1=O
• InChI: InChI=1S/C50H58Cl2N2O2/c1-35(19-13-21-37(3)25-27-43-39(5)47(55)45(31-49(43,7)8)53-29-15-23-41(51)33-53)17-11-12-18-36(2)20-14-22-38(4)26-28-44-40(6)48(56)46(32-50(44,9)10)54-30-16-24-42(52)34-54/h11-30,33-34,45-46H,31-32H2,1-10H3/q+2/b12-11+,19-13+,20-14+,27-25+,28-26+,35-17+,36-18+,37-21+,38-22+
• InChIKey: HBOQMAYBGDFFRH-NASQDJDISA-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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-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-(3-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-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 153399677) is 6-(3-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-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-(3-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-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-(3-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-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+]3cccc(Cl)c3)CC2(C)C)C(C)(C)CC([n+]2cccc(Cl)c2)C1=O.

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

What are the key properties of 6-(3-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-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-(3-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-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-(3-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-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 153399677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).