(2,5-dioxopyrrolidin-1-yl) 16,16,18-trimethyl-18-aza-16-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9(21),10,12,14(19)-octaene-3-carboxylate hexafluorophosphate

C27H26F6N3O4P — CID 53244345

IUPAC(2,5-dioxopyrrolidin-1-yl) 16,16,18-trimethyl-18-aza-16-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9(21),10,12,14(19)-octaene-3-carboxylate hexafluorophosphate
SMILESCN1C[N+](C)(C)Cc2c1cc1c3c(cccc23)Cc2cccc(C(=O)ON3C(=O)CCC3=O)c2-1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C27H26N3O4.F6P/c1-28-15-30(2,3)14-21-18-8-4-6-16-12-17-7-5-9-19(26(17)20(25(16)18)13-22(21)28)27(33)34-29-23(31)10-11-24(29)32;1-7(2,3,4,5)6/h4-9,13H,10-12,14-15H2,1-3H3;/q+1;-1
InChIKeyXOBUZWBHTLNARA-UHFFFAOYSA-N
MW601.48 g/mol
LogP7.00
Rot. Bonds2

About (2,5-dioxopyrrolidin-1-yl) 16,16,18-trimethyl-18-aza-16-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9(21),10,12,14(19)-octaene-3-carboxylate hexafluorophosphate

(2,5-dioxopyrrolidin-1-yl) 16,16,18-trimethyl-18-aza-16-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9(21),10,12,14(19)-octaene-3-carboxylate hexafluorophosphate (PubChem CID 53244345) has the molecular formula C27H26F6N3O4P and a molecular weight of 601.48 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 16,16,18-trimethyl-18-aza-16-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9(21),10,12,14(19)-octaene-3-carboxylate hexafluorophosphate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 16,16,18-trimethyl-18-aza-16-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9(21),10,12,14(19)-octaene-3-carboxylate hexafluorophosphate
PubChem CID53244345
Molecular FormulaC27H26F6N3O4P
Molecular Weight601.48 g/mol
Exact Mass601.16
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 16,16,18-trimethyl-18-aza-16-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9(21),10,12,14(19)-octaene-3-carboxylate hexafluorophosphate
SMILESCN1C[N+](C)(C)Cc2c1cc1c3c(cccc23)Cc2cccc(C(=O)ON3C(=O)CCC3=O)c2-1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C27H26N3O4.F6P/c1-28-15-30(2,3)14-21-18-8-4-6-16-12-17-7-5-9-19(26(17)20(25(16)18)13-22(21)28)27(33)34-29-23(31)10-11-24(29)32;1-7(2,3,4,5)6/h4-9,13H,10-12,14-15H2,1-3H3;/q+1;-1
InChIKeyXOBUZWBHTLNARA-UHFFFAOYSA-N
XLogP7.00
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.48
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 16,16,18-trimethyl-18-aza-16-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9(21),10,12,14(19)-octaene-3-carboxylate hexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 16,16,18-trimethyl-18-aza-16-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9(21),10,12,14(19)-octaene-3-carboxylate hexafluorophosphate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 16,16,18-trimethyl-18-aza-16-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9(21),10,12,14(19)-octaene-3-carboxylate hexafluorophosphate (CID 53244345) is (2,5-dioxopyrrolidin-1-yl) 16,16,18-trimethyl-18-aza-16-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9(21),10,12,14(19)-octaene-3-carboxylate hexafluorophosphate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 16,16,18-trimethyl-18-aza-16-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9(21),10,12,14(19)-octaene-3-carboxylate hexafluorophosphate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 16,16,18-trimethyl-18-aza-16-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9(21),10,12,14(19)-octaene-3-carboxylate hexafluorophosphate is CN1C[N+](C)(C)Cc2c1cc1c3c(cccc23)Cc2cccc(C(=O)ON3C(=O)CCC3=O)c2-1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 16,16,18-trimethyl-18-aza-16-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9(21),10,12,14(19)-octaene-3-carboxylate hexafluorophosphate?
The InChIKey is XOBUZWBHTLNARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N3O4.F6P/c1-28-15-30(2,3)14-21-18-8-4-6-16-12-17-7-5-9-19(26(17)20(25(16)18)13-22(21)28)27(33)34-29-23(31)10-11-24(29)32;1-7(2,3,4,5)6/h4-9,13H,10-12,14-15H2,1-3H3;/q+1;-1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 16,16,18-trimethyl-18-aza-16-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9(21),10,12,14(19)-octaene-3-carboxylate hexafluorophosphate?
(2,5-dioxopyrrolidin-1-yl) 16,16,18-trimethyl-18-aza-16-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9(21),10,12,14(19)-octaene-3-carboxylate hexafluorophosphate has a molecular weight of 601.48 g/mol, XLogP of 7.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 16,16,18-trimethyl-18-aza-16-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9(21),10,12,14(19)-octaene-3-carboxylate hexafluorophosphate is sourced from PubChem (CID 53244345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).