15-methyl-2'-phenyl-9-(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]

C34H25F3N2+2 — CID 170006260

IUPAC15-methyl-2'-phenyl-9-(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]
SMILESCc1ccc2[n+](c1)C1C(CC13c1ccccc1-c1cc(-c4ccccc4)cc[n+]13)c1ccc(C(F)(F)F)cc1-2
InChIInChI=1S/C34H25F3N2/c1-21-11-14-30-27-18-24(34(35,36)37)12-13-25(27)28-19-33(32(28)38(30)20-21)29-10-6-5-9-26(29)31-17-23(15-16-39(31)33)22-7-3-2-4-8-22/h2-18,20,28,32H,19H2,1H3/q+2
InChIKeyGUJDDMBCGUVETL-UHFFFAOYSA-N
MW518.58 g/mol
LogP7.39
Rot. Bonds1

About 15-methyl-2'-phenyl-9-(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]

15-methyl-2'-phenyl-9-(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium] (PubChem CID 170006260) has the molecular formula C34H25F3N2+2 and a molecular weight of 518.58 g/mol. Its IUPAC name is 15-methyl-2'-phenyl-9-(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium].

Molecular Properties

Compound Name15-methyl-2'-phenyl-9-(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]
PubChem CID170006260
Molecular FormulaC34H25F3N2+2
Molecular Weight518.58 g/mol
Exact Mass518.20
IUPAC Name15-methyl-2'-phenyl-9-(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]
SMILESCc1ccc2[n+](c1)C1C(CC13c1ccccc1-c1cc(-c4ccccc4)cc[n+]13)c1ccc(C(F)(F)F)cc1-2
InChIInChI=1S/C34H25F3N2/c1-21-11-14-30-27-18-24(34(35,36)37)12-13-25(27)28-19-33(32(28)38(30)20-21)29-10-6-5-9-26(29)31-17-23(15-16-39(31)33)22-7-3-2-4-8-22/h2-18,20,28,32H,19H2,1H3/q+2
InChIKeyGUJDDMBCGUVETL-UHFFFAOYSA-N
XLogP7.39
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 15-methyl-2'-phenyl-9-(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-methyl-2'-phenyl-9-(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]?
The IUPAC name of 15-methyl-2'-phenyl-9-(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium] (CID 170006260) is 15-methyl-2'-phenyl-9-(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium].
What is the SMILES notation for 15-methyl-2'-phenyl-9-(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]?
The canonical SMILES for 15-methyl-2'-phenyl-9-(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium] is Cc1ccc2[n+](c1)C1C(CC13c1ccccc1-c1cc(-c4ccccc4)cc[n+]13)c1ccc(C(F)(F)F)cc1-2.
What is the InChIKey of 15-methyl-2'-phenyl-9-(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]?
The InChIKey is GUJDDMBCGUVETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F3N2/c1-21-11-14-30-27-18-24(34(35,36)37)12-13-25(27)28-19-33(32(28)38(30)20-21)29-10-6-5-9-26(29)31-17-23(15-16-39(31)33)22-7-3-2-4-8-22/h2-18,20,28,32H,19H2,1H3/q+2.
What are the key properties of 15-methyl-2'-phenyl-9-(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]?
15-methyl-2'-phenyl-9-(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium] has a molecular weight of 518.58 g/mol, XLogP of 7.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-2'-phenyl-9-(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6(11),7,9,13,15-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium] is sourced from PubChem (CID 170006260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).