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

C27H39Br2N3O3S — CID 23224875

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

6-[2-[5-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide (PubChem CID 23224875) has the molecular formula C27H39Br2N3O3S and a molecular weight of 645.50 g/mol. Its IUPAC name is 6-[2-[5-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide.

Molecular Properties

• Compound Name: 6-[2-[5-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide
• PubChem CID: 23224875
• Molecular Formula: C27H39Br2N3O3S
• Molecular Weight: 645.50 g/mol
• Exact Mass: 643.11
• IUPAC Name: 6-[2-[5-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide
• SMILES: Br.Br.CCCN(CCCCCNCCc1ccc2[nH]c(=O)sc2c1)C1CCc2c(ccc(O)c2O)C1
• InChI: InChI=1S/C27H37N3O3S.2BrH/c1-2-15-30(21-8-9-22-20(18-21)7-11-24(31)26(22)32)16-5-3-4-13-28-14-12-19-6-10-23-25(17-19)34-27(33)29-23;;/h6-7,10-11,17,21,28,31-32H,2-5,8-9,12-16,18H2,1H3,(H,29,33);2*1H
• InChIKey: OIKQVGYBZSUONL-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 88.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.50
LogP ≤ 5	5.73
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-[5-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide?

The IUPAC name of 6-[2-[5-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide (CID 23224875) is 6-[2-[5-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide.

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

The canonical SMILES for 6-[2-[5-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide is Br.Br.CCCN(CCCCCNCCc1ccc2[nH]c(=O)sc2c1)C1CCc2c(ccc(O)c2O)C1.

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

The InChIKey is OIKQVGYBZSUONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3S.2BrH/c1-2-15-30(21-8-9-22-20(18-21)7-11-24(31)26(22)32)16-5-3-4-13-28-14-12-19-6-10-23-25(17-19)34-27(33)29-23;;/h6-7,10-11,17,21,28,31-32H,2-5,8-9,12-16,18H2,1H3,(H,29,33);2*1H.

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

6-[2-[5-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide has a molecular weight of 645.50 g/mol, XLogP of 5.73, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]pentylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide is sourced from PubChem (CID 23224875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).