9,9-diethyl-14-fluoro-11',19,19-trimethyl-3-propylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,8'-isoindolo[1,2-a]isoquinolin-7-ium]

C43H41FN2+2 — CID 123308773

IUPAC9,9-diethyl-14-fluoro-11',19,19-trimethyl-3-propylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,8'-isoindolo[1,2-a]isoquinolin-7-ium]
SMILESCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)C1(c3ccc(C)cc3-c3c5ccccc5cc[n+]31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C43H41FN2/c1-7-12-27-24-29-20-21-45-40-36(29)34(25-27)41(5,6)38-35(44)18-17-33(37(38)40)43(42(45,8-2)9-3)32-16-15-26(4)23-31(32)39-30-14-11-10-13-28(30)19-22-46(39)43/h10-11,13-25H,7-9,12H2,1-6H3/q+2
InChIKeyKHNNVZJNVXHPGX-UHFFFAOYSA-N
MW604.81 g/mol
LogP9.58
Rot. Bonds4

About 9,9-diethyl-14-fluoro-11',19,19-trimethyl-3-propylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,8'-isoindolo[1,2-a]isoquinolin-7-ium]

9,9-diethyl-14-fluoro-11',19,19-trimethyl-3-propylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,8'-isoindolo[1,2-a]isoquinolin-7-ium] (PubChem CID 123308773) has the molecular formula C43H41FN2+2 and a molecular weight of 604.81 g/mol. Its IUPAC name is 9,9-diethyl-14-fluoro-11',19,19-trimethyl-3-propylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,8'-isoindolo[1,2-a]isoquinolin-7-ium].

Molecular Properties

Compound Name9,9-diethyl-14-fluoro-11',19,19-trimethyl-3-propylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,8'-isoindolo[1,2-a]isoquinolin-7-ium]
PubChem CID123308773
Molecular FormulaC43H41FN2+2
Molecular Weight604.81 g/mol
Exact Mass604.32
IUPAC Name9,9-diethyl-14-fluoro-11',19,19-trimethyl-3-propylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,8'-isoindolo[1,2-a]isoquinolin-7-ium]
SMILESCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)C1(c3ccc(C)cc3-c3c5ccccc5cc[n+]31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C43H41FN2/c1-7-12-27-24-29-20-21-45-40-36(29)34(25-27)41(5,6)38-35(44)18-17-33(37(38)40)43(42(45,8-2)9-3)32-16-15-26(4)23-31(32)39-30-14-11-10-13-28(30)19-22-46(39)43/h10-11,13-25H,7-9,12H2,1-6H3/q+2
InChIKeyKHNNVZJNVXHPGX-UHFFFAOYSA-N
XLogP9.58
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.81
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9,9-diethyl-14-fluoro-11',19,19-trimethyl-3-propylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,8'-isoindolo[1,2-a]isoquinolin-7-ium] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,9-diethyl-14-fluoro-11',19,19-trimethyl-3-propylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,8'-isoindolo[1,2-a]isoquinolin-7-ium]?
The IUPAC name of 9,9-diethyl-14-fluoro-11',19,19-trimethyl-3-propylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,8'-isoindolo[1,2-a]isoquinolin-7-ium] (CID 123308773) is 9,9-diethyl-14-fluoro-11',19,19-trimethyl-3-propylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,8'-isoindolo[1,2-a]isoquinolin-7-ium].
What is the SMILES notation for 9,9-diethyl-14-fluoro-11',19,19-trimethyl-3-propylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,8'-isoindolo[1,2-a]isoquinolin-7-ium]?
The canonical SMILES for 9,9-diethyl-14-fluoro-11',19,19-trimethyl-3-propylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,8'-isoindolo[1,2-a]isoquinolin-7-ium] is CCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)C1(c3ccc(C)cc3-c3c5ccccc5cc[n+]31)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 9,9-diethyl-14-fluoro-11',19,19-trimethyl-3-propylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,8'-isoindolo[1,2-a]isoquinolin-7-ium]?
The InChIKey is KHNNVZJNVXHPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41FN2/c1-7-12-27-24-29-20-21-45-40-36(29)34(25-27)41(5,6)38-35(44)18-17-33(37(38)40)43(42(45,8-2)9-3)32-16-15-26(4)23-31(32)39-30-14-11-10-13-28(30)19-22-46(39)43/h10-11,13-25H,7-9,12H2,1-6H3/q+2.
What are the key properties of 9,9-diethyl-14-fluoro-11',19,19-trimethyl-3-propylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,8'-isoindolo[1,2-a]isoquinolin-7-ium]?
9,9-diethyl-14-fluoro-11',19,19-trimethyl-3-propylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,8'-isoindolo[1,2-a]isoquinolin-7-ium] has a molecular weight of 604.81 g/mol, XLogP of 9.58, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-diethyl-14-fluoro-11',19,19-trimethyl-3-propylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,8'-isoindolo[1,2-a]isoquinolin-7-ium] is sourced from PubChem (CID 123308773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).