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

C29H43Cl2N3O2S — CID 22906129

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

6-[2-[6-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride (PubChem CID 22906129) has the molecular formula C29H43Cl2N3O2S and a molecular weight of 568.66 g/mol. Its IUPAC name is 6-[2-[6-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 6-[2-[6-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
• PubChem CID: 22906129
• Molecular Formula: C29H43Cl2N3O2S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 567.25
• IUPAC Name: 6-[2-[6-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
• SMILES: CCCN(CCCCCCNCCc1ccc2[nH]c(=O)sc2c1)C1CCc2c(cccc2OC)C1.Cl.Cl
• InChI: InChI=1S/C29H41N3O2S.2ClH/c1-3-18-32(24-12-13-25-23(21-24)9-8-10-27(25)34-2)19-7-5-4-6-16-30-17-15-22-11-14-26-28(20-22)35-29(33)31-26;;/h8-11,14,20,24,30H,3-7,12-13,15-19,21H2,1-2H3,(H,31,33);2*1H
• InChIKey: FJTYQZWYFZNCID-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride?

The IUPAC name of 6-[2-[6-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride (CID 22906129) is 6-[2-[6-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride.

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

The canonical SMILES for 6-[2-[6-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride is CCCN(CCCCCCNCCc1ccc2[nH]c(=O)sc2c1)C1CCc2c(cccc2OC)C1.Cl.Cl.

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

The InChIKey is FJTYQZWYFZNCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O2S.2ClH/c1-3-18-32(24-12-13-25-23(21-24)9-8-10-27(25)34-2)19-7-5-4-6-16-30-17-15-22-11-14-26-28(20-22)35-29(33)31-26;;/h8-11,14,20,24,30H,3-7,12-13,15-19,21H2,1-2H3,(H,31,33);2*1H.

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

6-[2-[6-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride has a molecular weight of 568.66 g/mol, XLogP of 6.40, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[6-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride is sourced from PubChem (CID 22906129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).