bis[(1S,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (1R,4R)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate

C38H48N2O6+2 — CID 11094144

IUPACbis[(1S,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (1R,4R)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate
SMILESCC[N+]1(C)[C@@H]2CC(OC(=O)[C@@H]3CC[C@@](C(=O)OC4C[C@@H]5C6OC6[C@H](C4)[N+]5(C)CC)(c4ccccc4)c4ccccc43)C[C@H]1C1OC12
InChIInChI=1S/C38H48N2O6/c1-5-39(3)28-18-23(19-29(39)33-32(28)45-33)43-36(41)26-16-17-38(22-12-8-7-9-13-22,27-15-11-10-14-25(26)27)37(42)44-24-20-30-34-35(46-34)31(21-24)40(30,4)6-2/h7-15,23-24,26,28-35H,5-6,16-21H2,1-4H3/q+2/t23?,24?,26-,28-,29+,30-,31+,32?,33?,34?,35?,38-,39?,40?/m1/s1
InChIKeyDPNDGQMCONMGKM-PQFBNPSRSA-N
MW628.81 g/mol
LogP4.23
Rot. Bonds7

About bis[(1S,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (1R,4R)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate

bis[(1S,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (1R,4R)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate (PubChem CID 11094144) has the molecular formula C38H48N2O6+2 and a molecular weight of 628.81 g/mol. Its IUPAC name is bis[(1S,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (1R,4R)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[(1S,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (1R,4R)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate
PubChem CID11094144
Molecular FormulaC38H48N2O6+2
Molecular Weight628.81 g/mol
Exact Mass628.35
IUPAC Namebis[(1S,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (1R,4R)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate
SMILESCC[N+]1(C)[C@@H]2CC(OC(=O)[C@@H]3CC[C@@](C(=O)OC4C[C@@H]5C6OC6[C@H](C4)[N+]5(C)CC)(c4ccccc4)c4ccccc43)C[C@H]1C1OC12
InChIInChI=1S/C38H48N2O6/c1-5-39(3)28-18-23(19-29(39)33-32(28)45-33)43-36(41)26-16-17-38(22-12-8-7-9-13-22,27-15-11-10-14-25(26)27)37(42)44-24-20-30-34-35(46-34)31(21-24)40(30,4)6-2/h7-15,23-24,26,28-35H,5-6,16-21H2,1-4H3/q+2/t23?,24?,26-,28-,29+,30-,31+,32?,33?,34?,35?,38-,39?,40?/m1/s1
InChIKeyDPNDGQMCONMGKM-PQFBNPSRSA-N
XLogP4.23
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.81
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze bis[(1S,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (1R,4R)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate 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 bis[(1S,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (1R,4R)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate?
The IUPAC name of bis[(1S,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (1R,4R)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate (CID 11094144) is bis[(1S,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (1R,4R)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate.
What is the SMILES notation for bis[(1S,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (1R,4R)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate?
The canonical SMILES for bis[(1S,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (1R,4R)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate is CC[N+]1(C)[C@@H]2CC(OC(=O)[C@@H]3CC[C@@](C(=O)OC4C[C@@H]5C6OC6[C@H](C4)[N+]5(C)CC)(c4ccccc4)c4ccccc43)C[C@H]1C1OC12.
What is the InChIKey of bis[(1S,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (1R,4R)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate?
The InChIKey is DPNDGQMCONMGKM-PQFBNPSRSA-N. The full InChI is InChI=1S/C38H48N2O6/c1-5-39(3)28-18-23(19-29(39)33-32(28)45-33)43-36(41)26-16-17-38(22-12-8-7-9-13-22,27-15-11-10-14-25(26)27)37(42)44-24-20-30-34-35(46-34)31(21-24)40(30,4)6-2/h7-15,23-24,26,28-35H,5-6,16-21H2,1-4H3/q+2/t23?,24?,26-,28-,29+,30-,31+,32?,33?,34?,35?,38-,39?,40?/m1/s1.
What are the key properties of bis[(1S,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (1R,4R)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate?
bis[(1S,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (1R,4R)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate has a molecular weight of 628.81 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1S,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (1R,4R)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate is sourced from PubChem (CID 11094144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).