2,5-dichlorobenzenesulfonate;[(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

C34H39Cl2N3O6S — CID 44511727

IUPAC2,5-dichlorobenzenesulfonate;[(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1cccnc1.O=S(=O)([O-])c1cc(Cl)ccc1Cl
InChIInChI=1S/C28H35N3O3.C6H4Cl2O3S/c32-26(30-24-11-8-16-29-19-24)21-31-17-12-22(13-18-31)25(20-31)34-27(33)28(14-6-1-2-7-15-28)23-9-4-3-5-10-23;7-4-1-2-5(8)6(3-4)12(9,10)11/h3-5,8-11,16,19,22,25H,1-2,6-7,12-15,17-18,20-21H2;1-3H,(H,9,10,11)/t22?,25-,31?;/m0./s1
InChIKeyYQAZARJWJWGAJV-BRKBLGTFSA-N
MW688.67 g/mol
LogP6.36
Rot. Bonds7

About 2,5-dichlorobenzenesulfonate;[(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate

2,5-dichlorobenzenesulfonate;[(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 44511727) has the molecular formula C34H39Cl2N3O6S and a molecular weight of 688.67 g/mol. Its IUPAC name is 2,5-dichlorobenzenesulfonate;[(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name2,5-dichlorobenzenesulfonate;[(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
PubChem CID44511727
Molecular FormulaC34H39Cl2N3O6S
Molecular Weight688.67 g/mol
Exact Mass687.19
IUPAC Name2,5-dichlorobenzenesulfonate;[(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1cccnc1.O=S(=O)([O-])c1cc(Cl)ccc1Cl
InChIInChI=1S/C28H35N3O3.C6H4Cl2O3S/c32-26(30-24-11-8-16-29-19-24)21-31-17-12-22(13-18-31)25(20-31)34-27(33)28(14-6-1-2-7-15-28)23-9-4-3-5-10-23;7-4-1-2-5(8)6(3-4)12(9,10)11/h3-5,8-11,16,19,22,25H,1-2,6-7,12-15,17-18,20-21H2;1-3H,(H,9,10,11)/t22?,25-,31?;/m0./s1
InChIKeyYQAZARJWJWGAJV-BRKBLGTFSA-N
XLogP6.36
TPSA125.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.67
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichlorobenzenesulfonate;[(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The IUPAC name of 2,5-dichlorobenzenesulfonate;[(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (CID 44511727) is 2,5-dichlorobenzenesulfonate;[(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for 2,5-dichlorobenzenesulfonate;[(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The canonical SMILES for 2,5-dichlorobenzenesulfonate;[(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1cccnc1.O=S(=O)([O-])c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichlorobenzenesulfonate;[(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The InChIKey is YQAZARJWJWGAJV-BRKBLGTFSA-N. The full InChI is InChI=1S/C28H35N3O3.C6H4Cl2O3S/c32-26(30-24-11-8-16-29-19-24)21-31-17-12-22(13-18-31)25(20-31)34-27(33)28(14-6-1-2-7-15-28)23-9-4-3-5-10-23;7-4-1-2-5(8)6(3-4)12(9,10)11/h3-5,8-11,16,19,22,25H,1-2,6-7,12-15,17-18,20-21H2;1-3H,(H,9,10,11)/t22?,25-,31?;/m0./s1.
What are the key properties of 2,5-dichlorobenzenesulfonate;[(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
2,5-dichlorobenzenesulfonate;[(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 688.67 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichlorobenzenesulfonate;[(3R)-1-[2-oxo-2-(pyridin-3-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 44511727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).