methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate

About methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate

methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate (PubChem CID 44888385) has the molecular formula C31H26F3NO5S and a molecular weight of 581.61 g/mol. Its IUPAC name is methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate.

Molecular Properties

Compound Name	methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate
PubChem CID	44888385
Molecular Formula	C31H26F3NO5S
Molecular Weight	581.61 g/mol
Exact Mass	581.15
IUPAC Name	methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate
SMILES	COC(=O)C[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2.O=S(=O)([O-])C(F)(F)F
InChI	InChI=1S/C30H26NO2.CHF3O3S/c1-33-27(32)19-31-29-23-13-7-5-9-20(23)15-17-25(29)28(22-11-3-2-4-12-22)26-18-16-21-10-6-8-14-24(21)30(26)31;2-1(3,4)8(5,6)7/h2-14H,15-19H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKey	SOZOUKJMDPPBPZ-UHFFFAOYSA-M
XLogP	5.40
TPSA	87.38 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate?

The IUPAC name of methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate (CID 44888385) is methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate.

What is the SMILES notation for methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate?

The canonical SMILES for methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate is COC(=O)C[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate?

The InChIKey is SOZOUKJMDPPBPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H26NO2.CHF3O3S/c1-33-27(32)19-31-29-23-13-7-5-9-20(23)15-17-25(29)28(22-11-3-2-4-12-22)26-18-16-21-10-6-8-14-24(21)30(26)31;2-1(3,4)8(5,6)7/h2-14H,15-19H2,1H3;(H,5,6,7)/q+1;/p-1.

What are the key properties of methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate?

methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate has a molecular weight of 581.61 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate is sourced from PubChem (CID 44888385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).