4,8,8,12,12,18-hexamethyl-17-propyl-17-azabicyclo[14.3.0]nonadeca-1,5,15,18-tetraene

C27H45N — CID 123136981

IUPAC4,8,8,12,12,18-hexamethyl-17-propyl-17-azabicyclo[14.3.0]nonadeca-1,5,15,18-tetraene
SMILESCCCn1c(C)cc2c1=CCCC(C)(C)CCCC(C)(C)CC=CC(C)CC=2
InChIInChI=1S/C27H45N/c1-8-20-28-23(3)21-24-15-14-22(2)12-9-16-26(4,5)18-11-19-27(6,7)17-10-13-25(24)28/h9,12-13,15,21-22H,8,10-11,14,16-20H2,1-7H3
InChIKeyCOMJUQQSXVSASI-UHFFFAOYSA-N
MW383.66 g/mol
LogP6.76
Rot. Bonds2

About 4,8,8,12,12,18-hexamethyl-17-propyl-17-azabicyclo[14.3.0]nonadeca-1,5,15,18-tetraene

4,8,8,12,12,18-hexamethyl-17-propyl-17-azabicyclo[14.3.0]nonadeca-1,5,15,18-tetraene (PubChem CID 123136981) has the molecular formula C27H45N and a molecular weight of 383.66 g/mol. Its IUPAC name is 4,8,8,12,12,18-hexamethyl-17-propyl-17-azabicyclo[14.3.0]nonadeca-1,5,15,18-tetraene.

Molecular Properties

Compound Name4,8,8,12,12,18-hexamethyl-17-propyl-17-azabicyclo[14.3.0]nonadeca-1,5,15,18-tetraene
PubChem CID123136981
Molecular FormulaC27H45N
Molecular Weight383.66 g/mol
Exact Mass383.36
IUPAC Name4,8,8,12,12,18-hexamethyl-17-propyl-17-azabicyclo[14.3.0]nonadeca-1,5,15,18-tetraene
SMILESCCCn1c(C)cc2c1=CCCC(C)(C)CCCC(C)(C)CC=CC(C)CC=2
InChIInChI=1S/C27H45N/c1-8-20-28-23(3)21-24-15-14-22(2)12-9-16-26(4,5)18-11-19-27(6,7)17-10-13-25(24)28/h9,12-13,15,21-22H,8,10-11,14,16-20H2,1-7H3
InChIKeyCOMJUQQSXVSASI-UHFFFAOYSA-N
XLogP6.76
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.66
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,8,8,12,12,18-hexamethyl-17-propyl-17-azabicyclo[14.3.0]nonadeca-1,5,15,18-tetraene?
The IUPAC name of 4,8,8,12,12,18-hexamethyl-17-propyl-17-azabicyclo[14.3.0]nonadeca-1,5,15,18-tetraene (CID 123136981) is 4,8,8,12,12,18-hexamethyl-17-propyl-17-azabicyclo[14.3.0]nonadeca-1,5,15,18-tetraene.
What is the SMILES notation for 4,8,8,12,12,18-hexamethyl-17-propyl-17-azabicyclo[14.3.0]nonadeca-1,5,15,18-tetraene?
The canonical SMILES for 4,8,8,12,12,18-hexamethyl-17-propyl-17-azabicyclo[14.3.0]nonadeca-1,5,15,18-tetraene is CCCn1c(C)cc2c1=CCCC(C)(C)CCCC(C)(C)CC=CC(C)CC=2.
What is the InChIKey of 4,8,8,12,12,18-hexamethyl-17-propyl-17-azabicyclo[14.3.0]nonadeca-1,5,15,18-tetraene?
The InChIKey is COMJUQQSXVSASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N/c1-8-20-28-23(3)21-24-15-14-22(2)12-9-16-26(4,5)18-11-19-27(6,7)17-10-13-25(24)28/h9,12-13,15,21-22H,8,10-11,14,16-20H2,1-7H3.
What are the key properties of 4,8,8,12,12,18-hexamethyl-17-propyl-17-azabicyclo[14.3.0]nonadeca-1,5,15,18-tetraene?
4,8,8,12,12,18-hexamethyl-17-propyl-17-azabicyclo[14.3.0]nonadeca-1,5,15,18-tetraene has a molecular weight of 383.66 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,8,12,12,18-hexamethyl-17-propyl-17-azabicyclo[14.3.0]nonadeca-1,5,15,18-tetraene is sourced from PubChem (CID 123136981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).