[35-(hydroxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methanol;4-methylbenzenesulfonate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;hexafluorophosphate

C49H65F6N2O15PS — CID 139095862

About [35-(hydroxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methanol;4-methylbenzenesulfonate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;hexafluorophosphate

[35-(hydroxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methanol;4-methylbenzenesulfonate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;hexafluorophosphate (PubChem CID 139095862) has the molecular formula C49H65F6N2O15PS and a molecular weight of 1099.09 g/mol. Its IUPAC name is [35-(hydroxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methanol;4-methylbenzenesulfonate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;hexafluorophosphate.

Molecular Properties

• Compound Name: [35-(hydroxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methanol;4-methylbenzenesulfonate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;hexafluorophosphate
• PubChem CID: 139095862
• Molecular Formula: C49H65F6N2O15PS
• Molecular Weight: 1099.09 g/mol
• Exact Mass: 1098.37
• IUPAC Name: [35-(hydroxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methanol;4-methylbenzenesulfonate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;hexafluorophosphate
• SMILES: C[n+]1ccc(-c2cc[n+](C)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.F[P-](F)(F)(F)(F)F.OCc1cc2cc(c1)OCCOCCOCCOCCOc1cc(CO)cc(c1)OCCOCCOCCOCCO2
• InChI: InChI=1S/C30H44O12.C12H14N2.C7H8O3S.F6P/c31-23-25-17-27-21-28(18-25)41-15-11-37-7-3-34-4-8-38-12-16-42-30-20-26(24-32)19-29(22-30)40-14-10-36-6-2-33-1-5-35-9-13-39-27;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;1-6-2-4-7(5-3-6)11(8,9)10;1-7(2,3,4,5)6/h17-22,31-32H,1-16,23-24H2;3-10H,1-2H3;2-5H,1H3,(H,8,9,10);/q;+2;;-1/p-1
• InChIKey: ZFKUJHXDKSRZOV-UHFFFAOYSA-M
• XLogP: 7.28
• TPSA: 197.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.09
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [35-(hydroxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methanol;4-methylbenzenesulfonate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;hexafluorophosphate?

The IUPAC name of [35-(hydroxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methanol;4-methylbenzenesulfonate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;hexafluorophosphate (CID 139095862) is [35-(hydroxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methanol;4-methylbenzenesulfonate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;hexafluorophosphate.

What is the SMILES notation for [35-(hydroxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methanol;4-methylbenzenesulfonate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;hexafluorophosphate?

The canonical SMILES for [35-(hydroxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methanol;4-methylbenzenesulfonate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;hexafluorophosphate is C[n+]1ccc(-c2cc[n+](C)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.F[P-](F)(F)(F)(F)F.OCc1cc2cc(c1)OCCOCCOCCOCCOc1cc(CO)cc(c1)OCCOCCOCCOCCO2.

What is the InChIKey of [35-(hydroxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methanol;4-methylbenzenesulfonate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;hexafluorophosphate?

The InChIKey is ZFKUJHXDKSRZOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H44O12.C12H14N2.C7H8O3S.F6P/c31-23-25-17-27-21-28(18-25)41-15-11-37-7-3-34-4-8-38-12-16-42-30-20-26(24-32)19-29(22-30)40-14-10-36-6-2-33-1-5-35-9-13-39-27;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;1-6-2-4-7(5-3-6)11(8,9)10;1-7(2,3,4,5)6/h17-22,31-32H,1-16,23-24H2;3-10H,1-2H3;2-5H,1H3,(H,8,9,10);/q;+2;;-1/p-1.

What are the key properties of [35-(hydroxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methanol;4-methylbenzenesulfonate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;hexafluorophosphate?

[35-(hydroxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methanol;4-methylbenzenesulfonate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;hexafluorophosphate has a molecular weight of 1099.09 g/mol, XLogP of 7.28, 4 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [35-(hydroxymethyl)-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methanol;4-methylbenzenesulfonate;1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;hexafluorophosphate is sourced from PubChem (CID 139095862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).