1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]ethanol;hydrochloride

C26H27BrClN5O5S — CID 17057529

About 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]ethanol;hydrochloride

1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]ethanol;hydrochloride (PubChem CID 17057529) has the molecular formula C26H27BrClN5O5S and a molecular weight of 636.96 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]ethanol;hydrochloride.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]ethanol;hydrochloride
• PubChem CID: 17057529
• Molecular Formula: C26H27BrClN5O5S
• Molecular Weight: 636.96 g/mol
• Exact Mass: 635.06
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]ethanol;hydrochloride
• SMILES: COc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Br)c1OCC(O)c1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C26H26BrN5O5S.ClH/c1-34-24-12-17(14-28-9-10-38-26-29-30-31-32(26)19-5-3-2-4-6-19)11-20(27)25(24)35-15-21(33)18-7-8-22-23(13-18)37-16-36-22;/h2-8,11-13,21,28,33H,9-10,14-16H2,1H3;1H
• InChIKey: WLHQVYMMHNUDHQ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 112.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.96
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]ethanol;hydrochloride?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]ethanol;hydrochloride (CID 17057529) is 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]ethanol;hydrochloride.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]ethanol;hydrochloride?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]ethanol;hydrochloride is COc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Br)c1OCC(O)c1ccc2c(c1)OCO2.Cl.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]ethanol;hydrochloride?

The InChIKey is WLHQVYMMHNUDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN5O5S.ClH/c1-34-24-12-17(14-28-9-10-38-26-29-30-31-32(26)19-5-3-2-4-6-19)11-20(27)25(24)35-15-21(33)18-7-8-22-23(13-18)37-16-36-22;/h2-8,11-13,21,28,33H,9-10,14-16H2,1H3;1H.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]ethanol;hydrochloride?

1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]ethanol;hydrochloride has a molecular weight of 636.96 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]ethanol;hydrochloride is sourced from PubChem (CID 17057529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).