6,18-dimethyl-7-octylsulfonyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

C32H34N2O2S — CID 58410936

About 6,18-dimethyl-7-octylsulfonyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

6,18-dimethyl-7-octylsulfonyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (PubChem CID 58410936) has the molecular formula C32H34N2O2S and a molecular weight of 510.70 g/mol. Its IUPAC name is 6,18-dimethyl-7-octylsulfonyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.

Molecular Properties

• Compound Name: 6,18-dimethyl-7-octylsulfonyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
• PubChem CID: 58410936
• Molecular Formula: C32H34N2O2S
• Molecular Weight: 510.70 g/mol
• Exact Mass: 510.23
• IUPAC Name: 6,18-dimethyl-7-octylsulfonyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
• SMILES: CCCCCCCCS(=O)(=O)c1cc2c3ccc4c(ccc5c4ccc4c5ccn4C)c3ccc2n1C
• InChI: InChI=1S/C32H34N2O2S/c1-4-5-6-7-8-9-20-37(35,36)32-21-29-27-13-11-22-23(25(27)15-17-31(29)34(32)3)10-12-26-24(22)14-16-30-28(26)18-19-33(30)2/h10-19,21H,4-9,20H2,1-3H3
• InChIKey: RDYCOGPZVNYMBQ-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 44.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.70
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,18-dimethyl-7-octylsulfonyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?

The IUPAC name of 6,18-dimethyl-7-octylsulfonyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (CID 58410936) is 6,18-dimethyl-7-octylsulfonyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.

What is the SMILES notation for 6,18-dimethyl-7-octylsulfonyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?

The canonical SMILES for 6,18-dimethyl-7-octylsulfonyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is CCCCCCCCS(=O)(=O)c1cc2c3ccc4c(ccc5c4ccc4c5ccn4C)c3ccc2n1C.

What is the InChIKey of 6,18-dimethyl-7-octylsulfonyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?

The InChIKey is RDYCOGPZVNYMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O2S/c1-4-5-6-7-8-9-20-37(35,36)32-21-29-27-13-11-22-23(25(27)15-17-31(29)34(32)3)10-12-26-24(22)14-16-30-28(26)18-19-33(30)2/h10-19,21H,4-9,20H2,1-3H3.

What are the key properties of 6,18-dimethyl-7-octylsulfonyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?

6,18-dimethyl-7-octylsulfonyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene has a molecular weight of 510.70 g/mol, XLogP of 8.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,18-dimethyl-7-octylsulfonyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is sourced from PubChem (CID 58410936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).