nickel;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;sulfurochloridic acid

C32H57ClN8NiO3S — CID 173440522

About nickel;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;sulfurochloridic acid

nickel;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;sulfurochloridic acid (PubChem CID 173440522) has the molecular formula C32H57ClN8NiO3S and a molecular weight of 728.07 g/mol. Its IUPAC name is nickel;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;sulfurochloridic acid.

Molecular Properties

• Compound Name: nickel;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;sulfurochloridic acid
• PubChem CID: 173440522
• Molecular Formula: C32H57ClN8NiO3S
• Molecular Weight: 728.07 g/mol
• Exact Mass: 726.33
• IUPAC Name: nickel;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;sulfurochloridic acid
• SMILES: C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.O=S(=O)(O)Cl.[Ni]
• InChI: InChI=1S/C32H56N8.ClHO3S.Ni/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-5(2,3)4;/h17-40H,1-16H2;(H,2,3,4)
• InChIKey: FVPXOFGABUKAIS-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 150.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.07
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of nickel;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;sulfurochloridic acid?

The IUPAC name of nickel;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;sulfurochloridic acid (CID 173440522) is nickel;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;sulfurochloridic acid.

What is the SMILES notation for nickel;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;sulfurochloridic acid?

The canonical SMILES for nickel;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;sulfurochloridic acid is C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.O=S(=O)(O)Cl.[Ni].

What is the InChIKey of nickel;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;sulfurochloridic acid?

The InChIKey is FVPXOFGABUKAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N8.ClHO3S.Ni/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-5(2,3)4;/h17-40H,1-16H2;(H,2,3,4);.

What are the key properties of nickel;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;sulfurochloridic acid?

nickel;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;sulfurochloridic acid has a molecular weight of 728.07 g/mol, XLogP of 2.63, 0 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for nickel;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;sulfurochloridic acid is sourced from PubChem (CID 173440522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).