4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]

C45H45FN2+2 — CID 176956273

About 4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]

4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene] (PubChem CID 176956273) has the molecular formula C45H45FN2+2 and a molecular weight of 632.87 g/mol. Its IUPAC name is 4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene].

Molecular Properties

• Compound Name: 4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]
• PubChem CID: 176956273
• Molecular Formula: C45H45FN2+2
• Molecular Weight: 632.87 g/mol
• Exact Mass: 632.36
• IUPAC Name: 4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]
• SMILES: CCCCc1ccc2c3c4[n+](ccc13)C1(C[n+]3ccc5ccccc5c3-c3cc(C)ccc31)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C
• InChI: InChI=1S/C45H45FN2/c1-7-10-13-29-17-19-35-38-31(29)23-25-48-42(38)39-36(20-21-37(46)40(39)43(35,5)6)44(8-2,9-3)45(48)27-47-24-22-30-14-11-12-15-32(30)41(47)33-26-28(4)16-18-34(33)45/h11-12,14-26H,7-10,13,27H2,1-6H3/q+2
• InChIKey: GOUVBOCJQGUDRL-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 7.76 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.87
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]?

The IUPAC name of 4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene] (CID 176956273) is 4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene].

What is the SMILES notation for 4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]?

The canonical SMILES for 4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene] is CCCCc1ccc2c3c4[n+](ccc13)C1(C[n+]3ccc5ccccc5c3-c3cc(C)ccc31)C(CC)(CC)c1ccc(F)c(c1-4)C2(C)C.

What is the InChIKey of 4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]?

The InChIKey is GOUVBOCJQGUDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45FN2/c1-7-10-13-29-17-19-35-38-31(29)23-25-48-42(38)39-36(20-21-37(46)40(39)43(35,5)6)44(8-2,9-3)45(48)27-47-24-22-30-14-11-12-15-32(30)41(47)33-26-28(4)16-18-34(33)45/h11-12,14-26H,7-10,13,27H2,1-6H3/q+2.

What are the key properties of 4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]?

4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene] has a molecular weight of 632.87 g/mol, XLogP of 10.16, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene] is sourced from PubChem (CID 176956273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).