1-[9-[(7-methyl-5-tricyclo[3.3.1.01,3]nonanyl)methyl]-6-pyrrolidin-1-ium-1-ylidenexanthen-3-yl]pyrrolidine

C32H39N2O+ — CID 146319643

IUPAC1-[9-[(7-methyl-5-tricyclo[3.3.1.01,3]nonanyl)methyl]-6-pyrrolidin-1-ium-1-ylidenexanthen-3-yl]pyrrolidine
SMILESCC1CC2(Cc3c4ccc(=[N+]5CCCC5)cc-4oc4cc(N5CCCC5)ccc34)CC3CC3(C1)C2
InChIInChI=1S/C32H39N2O/c1-22-16-31(18-23-19-32(23,17-22)21-31)20-28-26-8-6-24(33-10-2-3-11-33)14-29(26)35-30-15-25(7-9-27(28)30)34-12-4-5-13-34/h6-9,14-15,22-23H,2-5,10-13,16-21H2,1H3/q+1
InChIKeyFDPXDWQTUUHMKR-UHFFFAOYSA-N
MW467.68 g/mol
LogP6.46
Rot. Bonds3

About 1-[9-[(7-methyl-5-tricyclo[3.3.1.01,3]nonanyl)methyl]-6-pyrrolidin-1-ium-1-ylidenexanthen-3-yl]pyrrolidine

1-[9-[(7-methyl-5-tricyclo[3.3.1.01,3]nonanyl)methyl]-6-pyrrolidin-1-ium-1-ylidenexanthen-3-yl]pyrrolidine (PubChem CID 146319643) has the molecular formula C32H39N2O+ and a molecular weight of 467.68 g/mol. Its IUPAC name is 1-[9-[(7-methyl-5-tricyclo[3.3.1.01,3]nonanyl)methyl]-6-pyrrolidin-1-ium-1-ylidenexanthen-3-yl]pyrrolidine.

Molecular Properties

Compound Name1-[9-[(7-methyl-5-tricyclo[3.3.1.01,3]nonanyl)methyl]-6-pyrrolidin-1-ium-1-ylidenexanthen-3-yl]pyrrolidine
PubChem CID146319643
Molecular FormulaC32H39N2O+
Molecular Weight467.68 g/mol
Exact Mass467.31
IUPAC Name1-[9-[(7-methyl-5-tricyclo[3.3.1.01,3]nonanyl)methyl]-6-pyrrolidin-1-ium-1-ylidenexanthen-3-yl]pyrrolidine
SMILESCC1CC2(Cc3c4ccc(=[N+]5CCCC5)cc-4oc4cc(N5CCCC5)ccc34)CC3CC3(C1)C2
InChIInChI=1S/C32H39N2O/c1-22-16-31(18-23-19-32(23,17-22)21-31)20-28-26-8-6-24(33-10-2-3-11-33)14-29(26)35-30-15-25(7-9-27(28)30)34-12-4-5-13-34/h6-9,14-15,22-23H,2-5,10-13,16-21H2,1H3/q+1
InChIKeyFDPXDWQTUUHMKR-UHFFFAOYSA-N
XLogP6.46
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[9-[(7-methyl-5-tricyclo[3.3.1.01,3]nonanyl)methyl]-6-pyrrolidin-1-ium-1-ylidenexanthen-3-yl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(7-methyl-5-tricyclo[3.3.1.01,3]nonanyl)methyl]-6-pyrrolidin-1-ium-1-ylidenexanthen-3-yl]pyrrolidine?
The IUPAC name of 1-[9-[(7-methyl-5-tricyclo[3.3.1.01,3]nonanyl)methyl]-6-pyrrolidin-1-ium-1-ylidenexanthen-3-yl]pyrrolidine (CID 146319643) is 1-[9-[(7-methyl-5-tricyclo[3.3.1.01,3]nonanyl)methyl]-6-pyrrolidin-1-ium-1-ylidenexanthen-3-yl]pyrrolidine.
What is the SMILES notation for 1-[9-[(7-methyl-5-tricyclo[3.3.1.01,3]nonanyl)methyl]-6-pyrrolidin-1-ium-1-ylidenexanthen-3-yl]pyrrolidine?
The canonical SMILES for 1-[9-[(7-methyl-5-tricyclo[3.3.1.01,3]nonanyl)methyl]-6-pyrrolidin-1-ium-1-ylidenexanthen-3-yl]pyrrolidine is CC1CC2(Cc3c4ccc(=[N+]5CCCC5)cc-4oc4cc(N5CCCC5)ccc34)CC3CC3(C1)C2.
What is the InChIKey of 1-[9-[(7-methyl-5-tricyclo[3.3.1.01,3]nonanyl)methyl]-6-pyrrolidin-1-ium-1-ylidenexanthen-3-yl]pyrrolidine?
The InChIKey is FDPXDWQTUUHMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N2O/c1-22-16-31(18-23-19-32(23,17-22)21-31)20-28-26-8-6-24(33-10-2-3-11-33)14-29(26)35-30-15-25(7-9-27(28)30)34-12-4-5-13-34/h6-9,14-15,22-23H,2-5,10-13,16-21H2,1H3/q+1.
What are the key properties of 1-[9-[(7-methyl-5-tricyclo[3.3.1.01,3]nonanyl)methyl]-6-pyrrolidin-1-ium-1-ylidenexanthen-3-yl]pyrrolidine?
1-[9-[(7-methyl-5-tricyclo[3.3.1.01,3]nonanyl)methyl]-6-pyrrolidin-1-ium-1-ylidenexanthen-3-yl]pyrrolidine has a molecular weight of 467.68 g/mol, XLogP of 6.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(7-methyl-5-tricyclo[3.3.1.01,3]nonanyl)methyl]-6-pyrrolidin-1-ium-1-ylidenexanthen-3-yl]pyrrolidine is sourced from PubChem (CID 146319643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).