1,1,2-trimethyl-9-pentyl-3,4,4a,5,6,6a-hexahydro-2H-phenanthridine

C21H33N — CID 70630504

IUPAC1,1,2-trimethyl-9-pentyl-3,4,4a,5,6,6a-hexahydro-2H-phenanthridine
SMILESCCCCCC1=CC2=C3C(CCC(C)C3(C)C)NCC2C=C1
InChIInChI=1S/C21H33N/c1-5-6-7-8-16-10-11-17-14-22-19-12-9-15(2)21(3,4)20(19)18(17)13-16/h10-11,13,15,17,19,22H,5-9,12,14H2,1-4H3
InChIKeyLFYFBASDCSYBRW-UHFFFAOYSA-N
MW299.50 g/mol
LogP5.40
Rot. Bonds4

About 1,1,2-trimethyl-9-pentyl-3,4,4a,5,6,6a-hexahydro-2H-phenanthridine

1,1,2-trimethyl-9-pentyl-3,4,4a,5,6,6a-hexahydro-2H-phenanthridine (PubChem CID 70630504) has the molecular formula C21H33N and a molecular weight of 299.50 g/mol. Its IUPAC name is 1,1,2-trimethyl-9-pentyl-3,4,4a,5,6,6a-hexahydro-2H-phenanthridine.

Molecular Properties

Compound Name1,1,2-trimethyl-9-pentyl-3,4,4a,5,6,6a-hexahydro-2H-phenanthridine
PubChem CID70630504
Molecular FormulaC21H33N
Molecular Weight299.50 g/mol
Exact Mass299.26
IUPAC Name1,1,2-trimethyl-9-pentyl-3,4,4a,5,6,6a-hexahydro-2H-phenanthridine
SMILESCCCCCC1=CC2=C3C(CCC(C)C3(C)C)NCC2C=C1
InChIInChI=1S/C21H33N/c1-5-6-7-8-16-10-11-17-14-22-19-12-9-15(2)21(3,4)20(19)18(17)13-16/h10-11,13,15,17,19,22H,5-9,12,14H2,1-4H3
InChIKeyLFYFBASDCSYBRW-UHFFFAOYSA-N
XLogP5.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trimethyl-9-pentyl-3,4,4a,5,6,6a-hexahydro-2H-phenanthridine?
The IUPAC name of 1,1,2-trimethyl-9-pentyl-3,4,4a,5,6,6a-hexahydro-2H-phenanthridine (CID 70630504) is 1,1,2-trimethyl-9-pentyl-3,4,4a,5,6,6a-hexahydro-2H-phenanthridine.
What is the SMILES notation for 1,1,2-trimethyl-9-pentyl-3,4,4a,5,6,6a-hexahydro-2H-phenanthridine?
The canonical SMILES for 1,1,2-trimethyl-9-pentyl-3,4,4a,5,6,6a-hexahydro-2H-phenanthridine is CCCCCC1=CC2=C3C(CCC(C)C3(C)C)NCC2C=C1.
What is the InChIKey of 1,1,2-trimethyl-9-pentyl-3,4,4a,5,6,6a-hexahydro-2H-phenanthridine?
The InChIKey is LFYFBASDCSYBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N/c1-5-6-7-8-16-10-11-17-14-22-19-12-9-15(2)21(3,4)20(19)18(17)13-16/h10-11,13,15,17,19,22H,5-9,12,14H2,1-4H3.
What are the key properties of 1,1,2-trimethyl-9-pentyl-3,4,4a,5,6,6a-hexahydro-2H-phenanthridine?
1,1,2-trimethyl-9-pentyl-3,4,4a,5,6,6a-hexahydro-2H-phenanthridine has a molecular weight of 299.50 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethyl-9-pentyl-3,4,4a,5,6,6a-hexahydro-2H-phenanthridine is sourced from PubChem (CID 70630504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).