bis[(1R,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate dichloride

C38H52Cl2N2O4 — CID 118855822

IUPACbis[(1R,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate dichloride
SMILESCC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C1CCC(C(=O)OC3C[C@H]4CC[C@@H](C3)[N+]4(C)CC)(c3ccccc3)c3ccccc31)C2.[Cl-].[Cl-]
InChIInChI=1S/C38H52N2O4.2ClH/c1-5-39(3)27-16-17-28(39)23-31(22-27)43-36(41)34-20-21-38(26-12-8-7-9-13-26,35-15-11-10-14-33(34)35)37(42)44-32-24-29-18-19-30(25-32)40(29,4)6-2;;/h7-15,27-32,34H,5-6,16-25H2,1-4H3;2*1H/q+2;;/p-2/t27-,28+,29-,30+,31?,32?,34?,38?,39?,40?;;
InChIKeyHPWIBMJBDHQVMC-DQKPYGHYSA-L
MW671.75 g/mol
LogP0.26
Rot. Bonds7

About bis[(1R,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate dichloride

bis[(1R,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate dichloride (PubChem CID 118855822) has the molecular formula C38H52Cl2N2O4 and a molecular weight of 671.75 g/mol. Its IUPAC name is bis[(1R,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate dichloride.

Molecular Properties

Compound Namebis[(1R,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate dichloride
PubChem CID118855822
Molecular FormulaC38H52Cl2N2O4
Molecular Weight671.75 g/mol
Exact Mass670.33
IUPAC Namebis[(1R,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate dichloride
SMILESCC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C1CCC(C(=O)OC3C[C@H]4CC[C@@H](C3)[N+]4(C)CC)(c3ccccc3)c3ccccc31)C2.[Cl-].[Cl-]
InChIInChI=1S/C38H52N2O4.2ClH/c1-5-39(3)27-16-17-28(39)23-31(22-27)43-36(41)34-20-21-38(26-12-8-7-9-13-26,35-15-11-10-14-33(34)35)37(42)44-32-24-29-18-19-30(25-32)40(29,4)6-2;;/h7-15,27-32,34H,5-6,16-25H2,1-4H3;2*1H/q+2;;/p-2/t27-,28+,29-,30+,31?,32?,34?,38?,39?,40?;;
InChIKeyHPWIBMJBDHQVMC-DQKPYGHYSA-L
XLogP0.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.75
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(1R,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate dichloride?
The IUPAC name of bis[(1R,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate dichloride (CID 118855822) is bis[(1R,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate dichloride.
What is the SMILES notation for bis[(1R,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate dichloride?
The canonical SMILES for bis[(1R,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate dichloride is CC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)C1CCC(C(=O)OC3C[C@H]4CC[C@@H](C3)[N+]4(C)CC)(c3ccccc3)c3ccccc31)C2.[Cl-].[Cl-].
What is the InChIKey of bis[(1R,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate dichloride?
The InChIKey is HPWIBMJBDHQVMC-DQKPYGHYSA-L. The full InChI is InChI=1S/C38H52N2O4.2ClH/c1-5-39(3)27-16-17-28(39)23-31(22-27)43-36(41)34-20-21-38(26-12-8-7-9-13-26,35-15-11-10-14-33(34)35)37(42)44-32-24-29-18-19-30(25-32)40(29,4)6-2;;/h7-15,27-32,34H,5-6,16-25H2,1-4H3;2*1H/q+2;;/p-2/t27-,28+,29-,30+,31?,32?,34?,38?,39?,40?;;.
What are the key properties of bis[(1R,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate dichloride?
bis[(1R,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate dichloride has a molecular weight of 671.75 g/mol, XLogP of 0.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R,5S)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate dichloride is sourced from PubChem (CID 118855822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).