6,7-dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,8-diol

C32H54Cl2N8O2 — CID 173320181

About 6,7-dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,8-diol

6,7-dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,8-diol (PubChem CID 173320181) has the molecular formula C32H54Cl2N8O2 and a molecular weight of 653.74 g/mol. Its IUPAC name is 6,7-dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,8-diol.

Molecular Properties

• Compound Name: 6,7-dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,8-diol
• PubChem CID: 173320181
• Molecular Formula: C32H54Cl2N8O2
• Molecular Weight: 653.74 g/mol
• Exact Mass: 652.37
• IUPAC Name: 6,7-dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,8-diol
• SMILES: OC1C(Cl)C(Cl)C(O)C2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41
• InChI: InChI=1S/C32H54Cl2N8O2/c33-21-22(34)24(44)20-19(23(21)43)31-40-29-17-11-5-3-9-15(17)27(38-29)36-25-13-7-1-2-8-14(13)26(35-25)37-28-16-10-4-6-12-18(16)30(39-28)41-32(20)42-31/h13-32,35-44H,1-12H2
• InChIKey: XXVDJDZDXPQJDQ-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 136.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.74
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,8-diol?

The IUPAC name of 6,7-dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,8-diol (CID 173320181) is 6,7-dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,8-diol.

What is the SMILES notation for 6,7-dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,8-diol?

The canonical SMILES for 6,7-dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,8-diol is OC1C(Cl)C(Cl)C(O)C2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.

What is the InChIKey of 6,7-dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,8-diol?

The InChIKey is XXVDJDZDXPQJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54Cl2N8O2/c33-21-22(34)24(44)20-19(23(21)43)31-40-29-17-11-5-3-9-15(17)27(38-29)36-25-13-7-1-2-8-14(13)26(35-25)37-28-16-10-4-6-12-18(16)30(39-28)41-32(20)42-31/h13-32,35-44H,1-12H2.

What are the key properties of 6,7-dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,8-diol?

6,7-dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,8-diol has a molecular weight of 653.74 g/mol, XLogP of 0.98, 0 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,8-diol is sourced from PubChem (CID 173320181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).