3-[7,7,19,19-tetramethyl-20-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-9,17-bis(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-6-yl]propane-1-sulfonate

C37H39F4N3O12S3 — CID 167313046

IUPAC3-[7,7,19,19-tetramethyl-20-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-9,17-bis(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-6-yl]propane-1-sulfonate
SMILESCC1(C)CC(CS(=O)(=O)O)c2cc3c(cc2N1CCCC(=O)Oc1c(F)c(F)cc(F)c1F)Oc1cc2c(cc1=N3)C(CS(=O)(=O)O)=CC(C)(C)[N+]=2CCCS(=O)(=O)[O-]
InChIInChI=1S/C37H39F4N3O12S3/c1-36(2)16-20(18-58(49,50)51)22-11-26-30(14-28(22)43(36)8-5-7-32(45)56-35-33(40)24(38)13-25(39)34(35)41)55-31-15-29-23(12-27(31)42-26)21(19-59(52,53)54)17-37(3,4)44(29)9-6-10-57(46,47)48/h11-15,17,20H,5-10,16,18-19H2,1-4H3,(H2-,46,47,48,49,50,51,52,53,54)
InChIKeyDANASSOZTSXBBA-UHFFFAOYSA-N
MW889.92 g/mol
LogP4.14
Rot. Bonds13

About 3-[7,7,19,19-tetramethyl-20-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-9,17-bis(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-6-yl]propane-1-sulfonate

3-[7,7,19,19-tetramethyl-20-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-9,17-bis(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-6-yl]propane-1-sulfonate (PubChem CID 167313046) has the molecular formula C37H39F4N3O12S3 and a molecular weight of 889.92 g/mol. Its IUPAC name is 3-[7,7,19,19-tetramethyl-20-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-9,17-bis(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-6-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[7,7,19,19-tetramethyl-20-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-9,17-bis(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-6-yl]propane-1-sulfonate
PubChem CID167313046
Molecular FormulaC37H39F4N3O12S3
Molecular Weight889.92 g/mol
Exact Mass889.16
IUPAC Name3-[7,7,19,19-tetramethyl-20-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-9,17-bis(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-6-yl]propane-1-sulfonate
SMILESCC1(C)CC(CS(=O)(=O)O)c2cc3c(cc2N1CCCC(=O)Oc1c(F)c(F)cc(F)c1F)Oc1cc2c(cc1=N3)C(CS(=O)(=O)O)=CC(C)(C)[N+]=2CCCS(=O)(=O)[O-]
InChIInChI=1S/C37H39F4N3O12S3/c1-36(2)16-20(18-58(49,50)51)22-11-26-30(14-28(22)43(36)8-5-7-32(45)56-35-33(40)24(38)13-25(39)34(35)41)55-31-15-29-23(12-27(31)42-26)21(19-59(52,53)54)17-37(3,4)44(29)9-6-10-57(46,47)48/h11-15,17,20H,5-10,16,18-19H2,1-4H3,(H2-,46,47,48,49,50,51,52,53,54)
InChIKeyDANASSOZTSXBBA-UHFFFAOYSA-N
XLogP4.14
TPSA220.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.92
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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 3-[7,7,19,19-tetramethyl-20-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-9,17-bis(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-6-yl]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7,7,19,19-tetramethyl-20-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-9,17-bis(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-6-yl]propane-1-sulfonate?
The IUPAC name of 3-[7,7,19,19-tetramethyl-20-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-9,17-bis(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-6-yl]propane-1-sulfonate (CID 167313046) is 3-[7,7,19,19-tetramethyl-20-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-9,17-bis(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-6-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[7,7,19,19-tetramethyl-20-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-9,17-bis(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-6-yl]propane-1-sulfonate?
The canonical SMILES for 3-[7,7,19,19-tetramethyl-20-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-9,17-bis(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-6-yl]propane-1-sulfonate is CC1(C)CC(CS(=O)(=O)O)c2cc3c(cc2N1CCCC(=O)Oc1c(F)c(F)cc(F)c1F)Oc1cc2c(cc1=N3)C(CS(=O)(=O)O)=CC(C)(C)[N+]=2CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[7,7,19,19-tetramethyl-20-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-9,17-bis(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-6-yl]propane-1-sulfonate?
The InChIKey is DANASSOZTSXBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F4N3O12S3/c1-36(2)16-20(18-58(49,50)51)22-11-26-30(14-28(22)43(36)8-5-7-32(45)56-35-33(40)24(38)13-25(39)34(35)41)55-31-15-29-23(12-27(31)42-26)21(19-59(52,53)54)17-37(3,4)44(29)9-6-10-57(46,47)48/h11-15,17,20H,5-10,16,18-19H2,1-4H3,(H2-,46,47,48,49,50,51,52,53,54).
What are the key properties of 3-[7,7,19,19-tetramethyl-20-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-9,17-bis(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-6-yl]propane-1-sulfonate?
3-[7,7,19,19-tetramethyl-20-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-9,17-bis(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-6-yl]propane-1-sulfonate has a molecular weight of 889.92 g/mol, XLogP of 4.14, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7,7,19,19-tetramethyl-20-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-9,17-bis(sulfomethyl)-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,21-octaen-6-yl]propane-1-sulfonate is sourced from PubChem (CID 167313046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).