6-[2-[6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexyl-methylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride

C31H47Cl2N3O3S — CID 23224865

About 6-[2-[6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexyl-methylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride

6-[2-[6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexyl-methylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride (PubChem CID 23224865) has the molecular formula C31H47Cl2N3O3S and a molecular weight of 612.71 g/mol. Its IUPAC name is 6-[2-[6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexyl-methylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 6-[2-[6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexyl-methylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
• PubChem CID: 23224865
• Molecular Formula: C31H47Cl2N3O3S
• Molecular Weight: 612.71 g/mol
• Exact Mass: 611.27
• IUPAC Name: 6-[2-[6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexyl-methylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
• SMILES: CCCN(CCCCCCN(C)CCc1ccc2[nH]c(=O)sc2c1)C1CCc2c(ccc(OC)c2OC)C1.Cl.Cl
• InChI: InChI=1S/C31H45N3O3S.2ClH/c1-5-17-34(25-12-13-26-24(22-25)11-15-28(36-3)30(26)37-4)19-9-7-6-8-18-33(2)20-16-23-10-14-27-29(21-23)38-31(35)32-27;;/h10-11,14-15,21,25H,5-9,12-13,16-20,22H2,1-4H3,(H,32,35);2*1H
• InChIKey: FYYVPWVPUOFMBS-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 57.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexyl-methylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride?

The IUPAC name of 6-[2-[6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexyl-methylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride (CID 23224865) is 6-[2-[6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexyl-methylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride.

What is the SMILES notation for 6-[2-[6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexyl-methylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride?

The canonical SMILES for 6-[2-[6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexyl-methylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride is CCCN(CCCCCCN(C)CCc1ccc2[nH]c(=O)sc2c1)C1CCc2c(ccc(OC)c2OC)C1.Cl.Cl.

What is the InChIKey of 6-[2-[6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexyl-methylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride?

The InChIKey is FYYVPWVPUOFMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O3S.2ClH/c1-5-17-34(25-12-13-26-24(22-25)11-15-28(36-3)30(26)37-4)19-9-7-6-8-18-33(2)20-16-23-10-14-27-29(21-23)38-31(35)32-27;;/h10-11,14-15,21,25H,5-9,12-13,16-20,22H2,1-4H3,(H,32,35);2*1H.

What are the key properties of 6-[2-[6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexyl-methylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride?

6-[2-[6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexyl-methylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride has a molecular weight of 612.71 g/mol, XLogP of 6.75, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexyl-methylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride is sourced from PubChem (CID 23224865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).