2,3,4,5-tetrafluoro-6-[[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]methyl]benzoic acid

C39H37F4N2O6S+ — CID 177260856

IUPAC2,3,4,5-tetrafluoro-6-[[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]methyl]benzoic acid
SMILESCC1=CC(C)(C)N2CCCc3c4c(cc1c32)C(Cc1c(F)c(F)c(F)c(F)c1C(=O)O)=c1cc2c3c(c1O4)CCC[N+]=3C(C)(C)C=C2CS(=O)(=O)O
InChIInChI=1S/C39H36F4N2O6S/c1-18-15-38(2,3)44-10-6-8-20-33(44)22(18)12-25-24(14-27-28(37(46)47)30(41)32(43)31(42)29(27)40)26-13-23-19(17-52(48,49)50)16-39(4,5)45-11-7-9-21(34(23)45)36(26)51-35(20)25/h12-13,15-16H,6-11,14,17H2,1-5H3,(H-,46,47,48,49,50)/p+1
InChIKeyQIEOKNKRCRJMGW-UHFFFAOYSA-O
MW737.79 g/mol
LogP5.94
Rot. Bonds5

About 2,3,4,5-tetrafluoro-6-[[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]methyl]benzoic acid

2,3,4,5-tetrafluoro-6-[[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]methyl]benzoic acid (PubChem CID 177260856) has the molecular formula C39H37F4N2O6S+ and a molecular weight of 737.79 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-[[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-[[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]methyl]benzoic acid
PubChem CID177260856
Molecular FormulaC39H37F4N2O6S+
Molecular Weight737.79 g/mol
Exact Mass737.23
IUPAC Name2,3,4,5-tetrafluoro-6-[[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]methyl]benzoic acid
SMILESCC1=CC(C)(C)N2CCCc3c4c(cc1c32)C(Cc1c(F)c(F)c(F)c(F)c1C(=O)O)=c1cc2c3c(c1O4)CCC[N+]=3C(C)(C)C=C2CS(=O)(=O)O
InChIInChI=1S/C39H36F4N2O6S/c1-18-15-38(2,3)44-10-6-8-20-33(44)22(18)12-25-24(14-27-28(37(46)47)30(41)32(43)31(42)29(27)40)26-13-23-19(17-52(48,49)50)16-39(4,5)45-11-7-9-21(34(23)45)36(26)51-35(20)25/h12-13,15-16H,6-11,14,17H2,1-5H3,(H-,46,47,48,49,50)/p+1
InChIKeyQIEOKNKRCRJMGW-UHFFFAOYSA-O
XLogP5.94
TPSA107.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.79
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,4,5-tetrafluoro-6-[[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-[[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]methyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-[[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]methyl]benzoic acid (CID 177260856) is 2,3,4,5-tetrafluoro-6-[[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]methyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-[[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]methyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-[[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]methyl]benzoic acid is CC1=CC(C)(C)N2CCCc3c4c(cc1c32)C(Cc1c(F)c(F)c(F)c(F)c1C(=O)O)=c1cc2c3c(c1O4)CCC[N+]=3C(C)(C)C=C2CS(=O)(=O)O.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-[[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]methyl]benzoic acid?
The InChIKey is QIEOKNKRCRJMGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H36F4N2O6S/c1-18-15-38(2,3)44-10-6-8-20-33(44)22(18)12-25-24(14-27-28(37(46)47)30(41)32(43)31(42)29(27)40)26-13-23-19(17-52(48,49)50)16-39(4,5)45-11-7-9-21(34(23)45)36(26)51-35(20)25/h12-13,15-16H,6-11,14,17H2,1-5H3,(H-,46,47,48,49,50)/p+1.
What are the key properties of 2,3,4,5-tetrafluoro-6-[[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]methyl]benzoic acid?
2,3,4,5-tetrafluoro-6-[[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]methyl]benzoic acid has a molecular weight of 737.79 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-[[10,10,20,22,22-pentamethyl-12-(sulfomethyl)-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),11,13,15,18,20-nonaen-16-yl]methyl]benzoic acid is sourced from PubChem (CID 177260856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).