6-butyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine

C17H25N — CID 67309389

IUPAC6-butyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine
SMILESCCCCC1NC2CCCCC2=C2C=CC=CC21
InChIInChI=1S/C17H25N/c1-2-3-11-16-14-9-5-4-8-13(14)15-10-6-7-12-17(15)18-16/h4-5,8-9,14,16-18H,2-3,6-7,10-12H2,1H3
InChIKeyOSTVGBWWGIKRGY-UHFFFAOYSA-N
MW243.39 g/mol
LogP4.13
Rot. Bonds3

About 6-butyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine

6-butyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine (PubChem CID 67309389) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 6-butyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine.

Molecular Properties

Compound Name6-butyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine
PubChem CID67309389
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name6-butyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine
SMILESCCCCC1NC2CCCCC2=C2C=CC=CC21
InChIInChI=1S/C17H25N/c1-2-3-11-16-14-9-5-4-8-13(14)15-10-6-7-12-17(15)18-16/h4-5,8-9,14,16-18H,2-3,6-7,10-12H2,1H3
InChIKeyOSTVGBWWGIKRGY-UHFFFAOYSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine?
The IUPAC name of 6-butyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine (CID 67309389) is 6-butyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine.
What is the SMILES notation for 6-butyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine?
The canonical SMILES for 6-butyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine is CCCCC1NC2CCCCC2=C2C=CC=CC21.
What is the InChIKey of 6-butyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine?
The InChIKey is OSTVGBWWGIKRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N/c1-2-3-11-16-14-9-5-4-8-13(14)15-10-6-7-12-17(15)18-16/h4-5,8-9,14,16-18H,2-3,6-7,10-12H2,1H3.
What are the key properties of 6-butyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine?
6-butyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine has a molecular weight of 243.39 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine is sourced from PubChem (CID 67309389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).