16-methoxy-19-phenyl-20-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene;trifluoromethanesulfonate

C27H18F3NO4S — CID 139189154

IUPAC16-methoxy-19-phenyl-20-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene;trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)c(-c1ccccc1)c1[n+]3c(cccc23)-c2ccccc2-1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H18NO.CHF3O3S/c1-28-18-14-15-20-22(16-18)25(17-8-3-2-4-9-17)26-21-11-6-5-10-19(21)23-12-7-13-24(20)27(23)26;2-1(3,4)8(5,6)7/h2-16H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyMHLBPDJPGBSUJW-UHFFFAOYSA-M
MW509.51 g/mol
LogP5.95
Rot. Bonds2

About 16-methoxy-19-phenyl-20-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene;trifluoromethanesulfonate

16-methoxy-19-phenyl-20-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene;trifluoromethanesulfonate (PubChem CID 139189154) has the molecular formula C27H18F3NO4S and a molecular weight of 509.51 g/mol. Its IUPAC name is 16-methoxy-19-phenyl-20-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene;trifluoromethanesulfonate.

Molecular Properties

Compound Name16-methoxy-19-phenyl-20-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene;trifluoromethanesulfonate
PubChem CID139189154
Molecular FormulaC27H18F3NO4S
Molecular Weight509.51 g/mol
Exact Mass509.09
IUPAC Name16-methoxy-19-phenyl-20-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene;trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)c(-c1ccccc1)c1[n+]3c(cccc23)-c2ccccc2-1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H18NO.CHF3O3S/c1-28-18-14-15-20-22(16-18)25(17-8-3-2-4-9-17)26-21-11-6-5-10-19(21)23-12-7-13-24(20)27(23)26;2-1(3,4)8(5,6)7/h2-16H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyMHLBPDJPGBSUJW-UHFFFAOYSA-M
XLogP5.95
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16-methoxy-19-phenyl-20-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene;trifluoromethanesulfonate?
The IUPAC name of 16-methoxy-19-phenyl-20-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene;trifluoromethanesulfonate (CID 139189154) is 16-methoxy-19-phenyl-20-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene;trifluoromethanesulfonate.
What is the SMILES notation for 16-methoxy-19-phenyl-20-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene;trifluoromethanesulfonate?
The canonical SMILES for 16-methoxy-19-phenyl-20-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene;trifluoromethanesulfonate is COc1ccc2c(c1)c(-c1ccccc1)c1[n+]3c(cccc23)-c2ccccc2-1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 16-methoxy-19-phenyl-20-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene;trifluoromethanesulfonate?
The InChIKey is MHLBPDJPGBSUJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H18NO.CHF3O3S/c1-28-18-14-15-20-22(16-18)25(17-8-3-2-4-9-17)26-21-11-6-5-10-19(21)23-12-7-13-24(20)27(23)26;2-1(3,4)8(5,6)7/h2-16H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 16-methoxy-19-phenyl-20-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene;trifluoromethanesulfonate?
16-methoxy-19-phenyl-20-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene;trifluoromethanesulfonate has a molecular weight of 509.51 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methoxy-19-phenyl-20-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene;trifluoromethanesulfonate is sourced from PubChem (CID 139189154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).