[13-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-9-yl]methanesulfonate

C41H34F4N2O11S2 — CID 155920599

IUPAC[13-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-9-yl]methanesulfonate
SMILESCN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C(c1ccc(C(=O)Oc2c(F)c(F)cc(F)c2F)cc1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)[O-]
InChIInChI=1S/C41H34F4N2O11S2/c1-40(2)15-20(17-59(51,52)53)23-10-26-32(13-30(23)46(40)5)57-33-14-31-24(21(18-60(54,55)56)16-41(3,4)47(31)6)11-27(33)34(26)22-8-7-19(9-25(22)38(48)49)39(50)58-37-35(44)28(42)12-29(43)36(37)45/h7-16H,17-18H2,1-6H3,(H2-,48,49,51,52,53,54,55,56)
InChIKeyOHUDHXFIDXXBEJ-UHFFFAOYSA-N
MW870.85 g/mol
LogP4.85
Rot. Bonds8

About [13-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-9-yl]methanesulfonate

[13-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-9-yl]methanesulfonate (PubChem CID 155920599) has the molecular formula C41H34F4N2O11S2 and a molecular weight of 870.85 g/mol. Its IUPAC name is [13-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-9-yl]methanesulfonate.

Molecular Properties

Compound Name[13-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-9-yl]methanesulfonate
PubChem CID155920599
Molecular FormulaC41H34F4N2O11S2
Molecular Weight870.85 g/mol
Exact Mass870.15
IUPAC Name[13-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-9-yl]methanesulfonate
SMILESCN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C(c1ccc(C(=O)Oc2c(F)c(F)cc(F)c2F)cc1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)[O-]
InChIInChI=1S/C41H34F4N2O11S2/c1-40(2)15-20(17-59(51,52)53)23-10-26-32(13-30(23)46(40)5)57-33-14-31-24(21(18-60(54,55)56)16-41(3,4)47(31)6)11-27(33)34(26)22-8-7-19(9-25(22)38(48)49)39(50)58-37-35(44)28(42)12-29(43)36(37)45/h7-16H,17-18H2,1-6H3,(H2-,48,49,51,52,53,54,55,56)
InChIKeyOHUDHXFIDXXBEJ-UHFFFAOYSA-N
XLogP4.85
TPSA190.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500870.85
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [13-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-9-yl]methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [13-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-9-yl]methanesulfonate?
The IUPAC name of [13-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-9-yl]methanesulfonate (CID 155920599) is [13-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-9-yl]methanesulfonate.
What is the SMILES notation for [13-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-9-yl]methanesulfonate?
The canonical SMILES for [13-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-9-yl]methanesulfonate is CN1c2cc3c(cc2C(CS(=O)(=O)O)=CC1(C)C)C(c1ccc(C(=O)Oc2c(F)c(F)cc(F)c2F)cc1C(=O)O)=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2CS(=O)(=O)[O-].
What is the InChIKey of [13-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-9-yl]methanesulfonate?
The InChIKey is OHUDHXFIDXXBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34F4N2O11S2/c1-40(2)15-20(17-59(51,52)53)23-10-26-32(13-30(23)46(40)5)57-33-14-31-24(21(18-60(54,55)56)16-41(3,4)47(31)6)11-27(33)34(26)22-8-7-19(9-25(22)38(48)49)39(50)58-37-35(44)28(42)12-29(43)36(37)45/h7-16H,17-18H2,1-6H3,(H2-,48,49,51,52,53,54,55,56).
What are the key properties of [13-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-9-yl]methanesulfonate?
[13-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-9-yl]methanesulfonate has a molecular weight of 870.85 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [13-[2-carboxy-4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-9-yl]methanesulfonate is sourced from PubChem (CID 155920599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).