5-N,14-N,23-N-tricyclohexyl-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-5,14,23-trisulfonamide

C50H89N11O6S3 — CID 174046838

About 5-N,14-N,23-N-tricyclohexyl-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-5,14,23-trisulfonamide

5-N,14-N,23-N-tricyclohexyl-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-5,14,23-trisulfonamide (PubChem CID 174046838) has the molecular formula C50H89N11O6S3 and a molecular weight of 1036.53 g/mol. Its IUPAC name is 5-N,14-N,23-N-tricyclohexyl-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-5,14,23-trisulfonamide.

Molecular Properties

• Compound Name: 5-N,14-N,23-N-tricyclohexyl-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-5,14,23-trisulfonamide
• PubChem CID: 174046838
• Molecular Formula: C50H89N11O6S3
• Molecular Weight: 1036.53 g/mol
• Exact Mass: 1035.62
• IUPAC Name: 5-N,14-N,23-N-tricyclohexyl-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-5,14,23-trisulfonamide
• SMILES: O=S(=O)(NC1CCCCC1)C1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C6CCCC3S(=O)(=O)NC3CCCCC3)C3C5CCCC3S(=O)(=O)NC3CCCCC3)C3CCCCC43)C21
• InChI: InChI=1S/C50H89N11O6S3/c62-68(63,59-29-15-4-1-5-16-29)37-26-12-23-34-40(37)49-54-45(34)52-43-32-21-10-11-22-33(32)44(51-43)53-48-41-35(24-13-27-38(41)69(64,65)60-30-17-6-2-7-18-30)46(55-48)57-50-42-36(47(56-49)58-50)25-14-28-39(42)70(66,67)61-31-19-8-3-9-20-31/h29-61H,1-28H2
• InChIKey: BOARODOGBHNNKD-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 234.75 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.53
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-N,14-N,23-N-tricyclohexyl-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-5,14,23-trisulfonamide?

The IUPAC name of 5-N,14-N,23-N-tricyclohexyl-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-5,14,23-trisulfonamide (CID 174046838) is 5-N,14-N,23-N-tricyclohexyl-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-5,14,23-trisulfonamide.

What is the SMILES notation for 5-N,14-N,23-N-tricyclohexyl-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-5,14,23-trisulfonamide?

The canonical SMILES for 5-N,14-N,23-N-tricyclohexyl-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-5,14,23-trisulfonamide is O=S(=O)(NC1CCCCC1)C1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C6CCCC3S(=O)(=O)NC3CCCCC3)C3C5CCCC3S(=O)(=O)NC3CCCCC3)C3CCCCC43)C21.

What is the InChIKey of 5-N,14-N,23-N-tricyclohexyl-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-5,14,23-trisulfonamide?

The InChIKey is BOARODOGBHNNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H89N11O6S3/c62-68(63,59-29-15-4-1-5-16-29)37-26-12-23-34-40(37)49-54-45(34)52-43-32-21-10-11-22-33(32)44(51-43)53-48-41-35(24-13-27-38(41)69(64,65)60-30-17-6-2-7-18-30)46(55-48)57-50-42-36(47(56-49)58-50)25-14-28-39(42)70(66,67)61-31-19-8-3-9-20-31/h29-61H,1-28H2.

What are the key properties of 5-N,14-N,23-N-tricyclohexyl-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-5,14,23-trisulfonamide?

5-N,14-N,23-N-tricyclohexyl-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-5,14,23-trisulfonamide has a molecular weight of 1036.53 g/mol, XLogP of 3.30, 9 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,14-N,23-N-tricyclohexyl-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-5,14,23-trisulfonamide is sourced from PubChem (CID 174046838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).