(6R)-6-(3-amino-5-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(3-amino-5-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;bis(trifluoromethanesulfonate)

C52H60Cl2F6N4O8S2 — CID 153399688

About (6R)-6-(3-amino-5-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(3-amino-5-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;bis(trifluoromethanesulfonate)

(6R)-6-(3-amino-5-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(3-amino-5-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;bis(trifluoromethanesulfonate) (PubChem CID 153399688) has the molecular formula C52H60Cl2F6N4O8S2 and a molecular weight of 1118.10 g/mol. Its IUPAC name is (6R)-6-(3-amino-5-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(3-amino-5-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;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: (6R)-6-(3-amino-5-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(3-amino-5-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;bis(trifluoromethanesulfonate)
• PubChem CID: 153399688
• Molecular Formula: C52H60Cl2F6N4O8S2
• Molecular Weight: 1118.10 g/mol
• Exact Mass: 1116.31
• IUPAC Name: (6R)-6-(3-amino-5-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(3-amino-5-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;bis(trifluoromethanesulfonate)
• 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@H]([n+]3cc(N)cc(Cl)c3)CC2(C)C)C(C)(C)C[C@@H]([n+]2cc(N)cc(Cl)c2)C1=O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C50H60Cl2N4O2.2CHF3O3S/c1-33(17-13-19-35(3)21-23-43-37(5)47(57)45(27-49(43,7)8)55-29-39(51)25-41(53)31-55)15-11-12-16-34(2)18-14-20-36(4)22-24-44-38(6)48(58)46(28-50(44,9)10)56-30-40(52)26-42(54)32-56;2*2-1(3,4)8(5,6)7/h11-26,29-32,45-46H,27-28,53-54H2,1-10H3;2*(H,5,6,7)/q+2;;/p-2/b12-11+,17-13+,18-14+,23-21+,24-22+,33-15+,34-16+,35-19+,36-20+;;/t45-,46-;;/m1../s1
• InChIKey: UZVYKDHSNLCGAJ-JGTQTUPKSA-L
• XLogP: 11.82
• TPSA: 208.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1118.10
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(3-amino-5-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(3-amino-5-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;bis(trifluoromethanesulfonate)?

The IUPAC name of (6R)-6-(3-amino-5-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(3-amino-5-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;bis(trifluoromethanesulfonate) (CID 153399688) is (6R)-6-(3-amino-5-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(3-amino-5-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;bis(trifluoromethanesulfonate).

What is the SMILES notation for (6R)-6-(3-amino-5-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(3-amino-5-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;bis(trifluoromethanesulfonate)?

The canonical SMILES for (6R)-6-(3-amino-5-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(3-amino-5-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;bis(trifluoromethanesulfonate) 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@H]([n+]3cc(N)cc(Cl)c3)CC2(C)C)C(C)(C)C[C@@H]([n+]2cc(N)cc(Cl)c2)C1=O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of (6R)-6-(3-amino-5-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(3-amino-5-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;bis(trifluoromethanesulfonate)?

The InChIKey is UZVYKDHSNLCGAJ-JGTQTUPKSA-L. The full InChI is InChI=1S/C50H60Cl2N4O2.2CHF3O3S/c1-33(17-13-19-35(3)21-23-43-37(5)47(57)45(27-49(43,7)8)55-29-39(51)25-41(53)31-55)15-11-12-16-34(2)18-14-20-36(4)22-24-44-38(6)48(58)46(28-50(44,9)10)56-30-40(52)26-42(54)32-56;2*2-1(3,4)8(5,6)7/h11-26,29-32,45-46H,27-28,53-54H2,1-10H3;2*(H,5,6,7)/q+2;;/p-2/b12-11+,17-13+,18-14+,23-21+,24-22+,33-15+,34-16+,35-19+,36-20+;;/t45-,46-;;/m1../s1.

What are the key properties of (6R)-6-(3-amino-5-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(3-amino-5-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;bis(trifluoromethanesulfonate)?

(6R)-6-(3-amino-5-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(3-amino-5-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;bis(trifluoromethanesulfonate) has a molecular weight of 1118.10 g/mol, XLogP of 11.82, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(3-amino-5-chloropyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(3-amino-5-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;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 153399688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).