17-octyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione

C30H27NO2 — CID 122227193

About 17-octyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione

17-octyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione (PubChem CID 122227193) has the molecular formula C30H27NO2 and a molecular weight of 433.55 g/mol. Its IUPAC name is 17-octyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione.

Molecular Properties

• Compound Name: 17-octyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione
• PubChem CID: 122227193
• Molecular Formula: C30H27NO2
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.20
• IUPAC Name: 17-octyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione
• SMILES: CCCCCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)-c1cc2ccccc2cc1-3
• InChI: InChI=1S/C30H27NO2/c1-2-3-4-5-6-9-16-31-29(32)23-14-12-21-25-17-19-10-7-8-11-20(19)18-26(25)22-13-15-24(30(31)33)28(23)27(21)22/h7-8,10-15,17-18H,2-6,9,16H2,1H3
• InChIKey: MPAWRIXEEGCXQO-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-octyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione?

The IUPAC name of 17-octyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione (CID 122227193) is 17-octyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione.

What is the SMILES notation for 17-octyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione?

The canonical SMILES for 17-octyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione is CCCCCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)-c1cc2ccccc2cc1-3.

What is the InChIKey of 17-octyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione?

The InChIKey is MPAWRIXEEGCXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO2/c1-2-3-4-5-6-9-16-31-29(32)23-14-12-21-25-17-19-10-7-8-11-20(19)18-26(25)22-13-15-24(30(31)33)28(23)27(21)22/h7-8,10-15,17-18H,2-6,9,16H2,1H3.

What are the key properties of 17-octyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione?

17-octyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione has a molecular weight of 433.55 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-octyl-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,10,12,14,19(23),20-decaene-16,18-dione is sourced from PubChem (CID 122227193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).