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

C28H41Br2N3O3S — CID 22906163

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

6-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide (PubChem CID 22906163) has the molecular formula C28H41Br2N3O3S and a molecular weight of 659.53 g/mol. Its IUPAC name is 6-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide.

Molecular Properties

• Compound Name: 6-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide
• PubChem CID: 22906163
• Molecular Formula: C28H41Br2N3O3S
• Molecular Weight: 659.53 g/mol
• Exact Mass: 657.12
• IUPAC Name: 6-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide
• SMILES: Br.Br.CCCN(CCCCCCNCCc1ccc2[nH]c(=O)sc2c1)C1CCc2c(ccc(O)c2O)C1
• InChI: InChI=1S/C28H39N3O3S.2BrH/c1-2-16-31(22-9-10-23-21(19-22)8-12-25(32)27(23)33)17-6-4-3-5-14-29-15-13-20-7-11-24-26(18-20)35-28(34)30-24;;/h7-8,11-12,18,22,29,32-33H,2-6,9-10,13-17,19H2,1H3,(H,30,34);2*1H
• InChIKey: QTECUSQUNLXKRJ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 88.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.53
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide?

The IUPAC name of 6-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide (CID 22906163) is 6-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide.

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

The canonical SMILES for 6-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide is Br.Br.CCCN(CCCCCCNCCc1ccc2[nH]c(=O)sc2c1)C1CCc2c(ccc(O)c2O)C1.

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

The InChIKey is QTECUSQUNLXKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3S.2BrH/c1-2-16-31(22-9-10-23-21(19-22)8-12-25(32)27(23)33)17-6-4-3-5-14-29-15-13-20-7-11-24-26(18-20)35-28(34)30-24;;/h7-8,11-12,18,22,29,32-33H,2-6,9-10,13-17,19H2,1H3,(H,30,34);2*1H.

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

6-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide has a molecular weight of 659.53 g/mol, XLogP of 6.12, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[6-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide is sourced from PubChem (CID 22906163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).