2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;6-ethyl-5-(8-ethyl-2-fluoroquinolin-6-yl)pyridin-2-amine;4-methylbicyclo[2.2.2]octan-1-amine;N,N,4-trimethylbicyclo[2.2.2]octan-1-amine

C88H120Cl2FN12O4S2- — CID 159647440

About 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;6-ethyl-5-(8-ethyl-2-fluoroquinolin-6-yl)pyridin-2-amine;4-methylbicyclo[2.2.2]octan-1-amine;N,N,4-trimethylbicyclo[2.2.2]octan-1-amine

2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;6-ethyl-5-(8-ethyl-2-fluoroquinolin-6-yl)pyridin-2-amine;4-methylbicyclo[2.2.2]octan-1-amine;N,N,4-trimethylbicyclo[2.2.2]octan-1-amine (PubChem CID 159647440) has the molecular formula C88H120Cl2FN12O4S2- and a molecular weight of 1564.05 g/mol. Its IUPAC name is 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;6-ethyl-5-(8-ethyl-2-fluoroquinolin-6-yl)pyridin-2-amine;4-methylbicyclo[2.2.2]octan-1-amine;N,N,4-trimethylbicyclo[2.2.2]octan-1-amine.

Molecular Properties

• Compound Name: 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;6-ethyl-5-(8-ethyl-2-fluoroquinolin-6-yl)pyridin-2-amine;4-methylbicyclo[2.2.2]octan-1-amine;N,N,4-trimethylbicyclo[2.2.2]octan-1-amine
• PubChem CID: 159647440
• Molecular Formula: C88H120Cl2FN12O4S2-
• Molecular Weight: 1564.05 g/mol
• Exact Mass: 1561.84
• IUPAC Name: 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;6-ethyl-5-(8-ethyl-2-fluoroquinolin-6-yl)pyridin-2-amine;4-methylbicyclo[2.2.2]octan-1-amine;N,N,4-trimethylbicyclo[2.2.2]octan-1-amine
• SMILES: CC12CCC(N)(CC1)CC2.CCc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(CC)c2nc(NC34CCC(N(C)C)(CC3)CC4)ncc2c1.CCc1nc(N)ccc1-c1cc(CC)c2nc(F)ccc2c1.CN(C)C12CCC(C)(CC1)CC2.CN(C)C12CCC(N)(CC1)CC2.O=S([O-])c1ccccc1Cl
• InChI: InChI=1S/C34H40ClN5O2S.C18H18FN3.C11H21N.C10H20N2.C9H17N.C6H5ClO2S/c1-5-23-19-24(27-12-11-26(37-29(27)6-2)22-43(41,42)30-10-8-7-9-28(30)35)20-25-21-36-32(38-31(23)25)39-33-13-16-34(17-14-33,18-15-33)40(3)4;1-3-11-9-13(10-12-5-7-16(19)22-18(11)12)14-6-8-17(20)21-15(14)4-2;1-10-4-7-11(8-5-10,9-6-10)12(2)3;1-12(2)10-6-3-9(11,4-7-10)5-8-10;1-8-2-5-9(10,6-3-8)7-4-8;7-5-3-1-2-4-6(5)10(8)9/h7-12,19-21H,5-6,13-18,22H2,1-4H3,(H,36,38,39);5-10H,3-4H2,1-2H3,(H2,20,21);4-9H2,1-3H3;3-8,11H2,1-2H3;2-7,10H2,1H3;1-4H,(H,8,9)/p-1
• InChIKey: PNXFYIOPNMQUKL-UHFFFAOYSA-M
• XLogP: 19.05
• TPSA: 238.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1564.05
LogP ≤ 5	19.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;6-ethyl-5-(8-ethyl-2-fluoroquinolin-6-yl)pyridin-2-amine;4-methylbicyclo[2.2.2]octan-1-amine;N,N,4-trimethylbicyclo[2.2.2]octan-1-amine?

The IUPAC name of 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;6-ethyl-5-(8-ethyl-2-fluoroquinolin-6-yl)pyridin-2-amine;4-methylbicyclo[2.2.2]octan-1-amine;N,N,4-trimethylbicyclo[2.2.2]octan-1-amine (CID 159647440) is 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;6-ethyl-5-(8-ethyl-2-fluoroquinolin-6-yl)pyridin-2-amine;4-methylbicyclo[2.2.2]octan-1-amine;N,N,4-trimethylbicyclo[2.2.2]octan-1-amine.

What is the SMILES notation for 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;6-ethyl-5-(8-ethyl-2-fluoroquinolin-6-yl)pyridin-2-amine;4-methylbicyclo[2.2.2]octan-1-amine;N,N,4-trimethylbicyclo[2.2.2]octan-1-amine?

The canonical SMILES for 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;6-ethyl-5-(8-ethyl-2-fluoroquinolin-6-yl)pyridin-2-amine;4-methylbicyclo[2.2.2]octan-1-amine;N,N,4-trimethylbicyclo[2.2.2]octan-1-amine is CC12CCC(N)(CC1)CC2.CCc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(CC)c2nc(NC34CCC(N(C)C)(CC3)CC4)ncc2c1.CCc1nc(N)ccc1-c1cc(CC)c2nc(F)ccc2c1.CN(C)C12CCC(C)(CC1)CC2.CN(C)C12CCC(N)(CC1)CC2.O=S([O-])c1ccccc1Cl.

What is the InChIKey of 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;6-ethyl-5-(8-ethyl-2-fluoroquinolin-6-yl)pyridin-2-amine;4-methylbicyclo[2.2.2]octan-1-amine;N,N,4-trimethylbicyclo[2.2.2]octan-1-amine?

The InChIKey is PNXFYIOPNMQUKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H40ClN5O2S.C18H18FN3.C11H21N.C10H20N2.C9H17N.C6H5ClO2S/c1-5-23-19-24(27-12-11-26(37-29(27)6-2)22-43(41,42)30-10-8-7-9-28(30)35)20-25-21-36-32(38-31(23)25)39-33-13-16-34(17-14-33,18-15-33)40(3)4;1-3-11-9-13(10-12-5-7-16(19)22-18(11)12)14-6-8-17(20)21-15(14)4-2;1-10-4-7-11(8-5-10,9-6-10)12(2)3;1-12(2)10-6-3-9(11,4-7-10)5-8-10;1-8-2-5-9(10,6-3-8)7-4-8;7-5-3-1-2-4-6(5)10(8)9/h7-12,19-21H,5-6,13-18,22H2,1-4H3,(H,36,38,39);5-10H,3-4H2,1-2H3,(H2,20,21);4-9H2,1-3H3;3-8,11H2,1-2H3;2-7,10H2,1H3;1-4H,(H,8,9)/p-1.

What are the key properties of 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;6-ethyl-5-(8-ethyl-2-fluoroquinolin-6-yl)pyridin-2-amine;4-methylbicyclo[2.2.2]octan-1-amine;N,N,4-trimethylbicyclo[2.2.2]octan-1-amine?

2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;6-ethyl-5-(8-ethyl-2-fluoroquinolin-6-yl)pyridin-2-amine;4-methylbicyclo[2.2.2]octan-1-amine;N,N,4-trimethylbicyclo[2.2.2]octan-1-amine has a molecular weight of 1564.05 g/mol, XLogP of 19.05, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chlorobenzenesulfinate;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-ethyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;4-N,4-N-dimethylbicyclo[2.2.2]octane-1,4-diamine;6-ethyl-5-(8-ethyl-2-fluoroquinolin-6-yl)pyridin-2-amine;4-methylbicyclo[2.2.2]octan-1-amine;N,N,4-trimethylbicyclo[2.2.2]octan-1-amine is sourced from PubChem (CID 159647440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).