4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol;chlorocopper

C23H30ClCuN4O2S — CID 140681954

About 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol;chlorocopper

4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol;chlorocopper (PubChem CID 140681954) has the molecular formula C23H30ClCuN4O2S and a molecular weight of 525.59 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol;chlorocopper.

Molecular Properties

• Compound Name: 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol;chlorocopper
• PubChem CID: 140681954
• Molecular Formula: C23H30ClCuN4O2S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 524.11
• IUPAC Name: 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol;chlorocopper
• SMILES: COc1cc(-c2nc3ccccc3s2)cc(CN2CCN(C)CCN(C)CC2)c1O.Cl[Cu]
• InChI: InChI=1S/C23H30N4O2S.ClH.Cu/c1-25-8-9-26(2)11-13-27(12-10-25)16-18-14-17(15-20(29-3)22(18)28)23-24-19-6-4-5-7-21(19)30-23;;/h4-7,14-15,28H,8-13,16H2,1-3H3;1H;/q;;+1/p-1
• InChIKey: PCQUBHPOVXHGJJ-UHFFFAOYSA-M
• XLogP: 4.04
• TPSA: 52.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol;chlorocopper?

The IUPAC name of 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol;chlorocopper (CID 140681954) is 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol;chlorocopper.

What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol;chlorocopper?

The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol;chlorocopper is COc1cc(-c2nc3ccccc3s2)cc(CN2CCN(C)CCN(C)CC2)c1O.Cl[Cu].

What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol;chlorocopper?

The InChIKey is PCQUBHPOVXHGJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30N4O2S.ClH.Cu/c1-25-8-9-26(2)11-13-27(12-10-25)16-18-14-17(15-20(29-3)22(18)28)23-24-19-6-4-5-7-21(19)30-23;;/h4-7,14-15,28H,8-13,16H2,1-3H3;1H;/q;;+1/p-1.

What are the key properties of 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol;chlorocopper?

4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol;chlorocopper has a molecular weight of 525.59 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol;chlorocopper is sourced from PubChem (CID 140681954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).