[16-[(2-carboxy-3,4,5,6-tetrafluorophenyl)methyl]-10,10,20,22,22-pentamethyl-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-12-yl]methanesulfonate

C39H36F4N2O6S — CID 177260855

About [16-[(2-carboxy-3,4,5,6-tetrafluorophenyl)methyl]-10,10,20,22,22-pentamethyl-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-12-yl]methanesulfonate

[16-[(2-carboxy-3,4,5,6-tetrafluorophenyl)methyl]-10,10,20,22,22-pentamethyl-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-12-yl]methanesulfonate (PubChem CID 177260855) has the molecular formula C39H36F4N2O6S and a molecular weight of 736.78 g/mol. Its IUPAC name is [16-[(2-carboxy-3,4,5,6-tetrafluorophenyl)methyl]-10,10,20,22,22-pentamethyl-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-12-yl]methanesulfonate.

Molecular Properties

• Compound Name: [16-[(2-carboxy-3,4,5,6-tetrafluorophenyl)methyl]-10,10,20,22,22-pentamethyl-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-12-yl]methanesulfonate
• PubChem CID: 177260855
• Molecular Formula: C39H36F4N2O6S
• Molecular Weight: 736.78 g/mol
• Exact Mass: 736.22
• IUPAC Name: [16-[(2-carboxy-3,4,5,6-tetrafluorophenyl)methyl]-10,10,20,22,22-pentamethyl-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-12-yl]methanesulfonate
• SMILES: 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-]
• InChI: 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)
• InChIKey: QIEOKNKRCRJMGW-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 109.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.78
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of [16-[(2-carboxy-3,4,5,6-tetrafluorophenyl)methyl]-10,10,20,22,22-pentamethyl-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-12-yl]methanesulfonate?

The IUPAC name of [16-[(2-carboxy-3,4,5,6-tetrafluorophenyl)methyl]-10,10,20,22,22-pentamethyl-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-12-yl]methanesulfonate (CID 177260855) is [16-[(2-carboxy-3,4,5,6-tetrafluorophenyl)methyl]-10,10,20,22,22-pentamethyl-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-12-yl]methanesulfonate.

What is the SMILES notation for [16-[(2-carboxy-3,4,5,6-tetrafluorophenyl)methyl]-10,10,20,22,22-pentamethyl-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-12-yl]methanesulfonate?

The canonical SMILES for [16-[(2-carboxy-3,4,5,6-tetrafluorophenyl)methyl]-10,10,20,22,22-pentamethyl-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-12-yl]methanesulfonate 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 [16-[(2-carboxy-3,4,5,6-tetrafluorophenyl)methyl]-10,10,20,22,22-pentamethyl-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-12-yl]methanesulfonate?

The InChIKey is QIEOKNKRCRJMGW-UHFFFAOYSA-N. 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).

What are the key properties of [16-[(2-carboxy-3,4,5,6-tetrafluorophenyl)methyl]-10,10,20,22,22-pentamethyl-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-12-yl]methanesulfonate?

[16-[(2-carboxy-3,4,5,6-tetrafluorophenyl)methyl]-10,10,20,22,22-pentamethyl-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-12-yl]methanesulfonate has a molecular weight of 736.78 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [16-[(2-carboxy-3,4,5,6-tetrafluorophenyl)methyl]-10,10,20,22,22-pentamethyl-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-12-yl]methanesulfonate is sourced from PubChem (CID 177260855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).