19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-10-ol

C27H42Cl3NO — CID 3806085

About 19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-10-ol

19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-10-ol (PubChem CID 3806085) has the molecular formula C27H42Cl3NO and a molecular weight of 503.00 g/mol. Its IUPAC name is 19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-10-ol.

Molecular Properties

• Compound Name: 19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-10-ol
• PubChem CID: 3806085
• Molecular Formula: C27H42Cl3NO
• Molecular Weight: 503.00 g/mol
• Exact Mass: 501.23
• IUPAC Name: 19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-10-ol
• SMILES: CC1CCC2N(C1)CC1C3CC4C(CCC5C(Cl)(Cl)C(Cl)CCC45C)C3CCC1C2(C)O
• InChI: InChI=1S/C27H42Cl3NO/c1-15-4-9-24-26(3,32)20-7-5-16-17-6-8-22-25(2,11-10-23(28)27(22,29)30)21(17)12-18(16)19(20)14-31(24)13-15/h15-24,32H,4-14H2,1-3H3
• InChIKey: ODWXWMUBXIPATR-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-10-ol?

The IUPAC name of 19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-10-ol (CID 3806085) is 19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-10-ol.

What is the SMILES notation for 19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-10-ol?

The canonical SMILES for 19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-10-ol is CC1CCC2N(C1)CC1C3CC4C(CCC5C(Cl)(Cl)C(Cl)CCC45C)C3CCC1C2(C)O.

What is the InChIKey of 19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-10-ol?

The InChIKey is ODWXWMUBXIPATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42Cl3NO/c1-15-4-9-24-26(3,32)20-7-5-16-17-6-8-22-25(2,11-10-23(28)27(22,29)30)21(17)12-18(16)19(20)14-31(24)13-15/h15-24,32H,4-14H2,1-3H3.

What are the key properties of 19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-10-ol?

19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-10-ol has a molecular weight of 503.00 g/mol, XLogP of 6.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19,19,20-trichloro-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-10-ol is sourced from PubChem (CID 3806085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).