9-pentyl-1,2,3,4,6,7,8,10b-octahydrophenanthridine

C18H27N — CID 57098349

IUPAC9-pentyl-1,2,3,4,6,7,8,10b-octahydrophenanthridine
SMILESCCCCCC1=CC2=C(CC1)CN=C1CCCCC12
InChIInChI=1S/C18H27N/c1-2-3-4-7-14-10-11-15-13-19-18-9-6-5-8-16(18)17(15)12-14/h12,16H,2-11,13H2,1H3
InChIKeyGERUFPXAGJUJFZ-UHFFFAOYSA-N
MW257.42 g/mol
LogP5.23
Rot. Bonds4

About 9-pentyl-1,2,3,4,6,7,8,10b-octahydrophenanthridine

9-pentyl-1,2,3,4,6,7,8,10b-octahydrophenanthridine (PubChem CID 57098349) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is 9-pentyl-1,2,3,4,6,7,8,10b-octahydrophenanthridine.

Molecular Properties

Compound Name9-pentyl-1,2,3,4,6,7,8,10b-octahydrophenanthridine
PubChem CID57098349
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name9-pentyl-1,2,3,4,6,7,8,10b-octahydrophenanthridine
SMILESCCCCCC1=CC2=C(CC1)CN=C1CCCCC12
InChIInChI=1S/C18H27N/c1-2-3-4-7-14-10-11-15-13-19-18-9-6-5-8-16(18)17(15)12-14/h12,16H,2-11,13H2,1H3
InChIKeyGERUFPXAGJUJFZ-UHFFFAOYSA-N
XLogP5.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.42
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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4-Ethyl-6-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene
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CID 56631573
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CID 56633163
4-Methyl-6-(3-methylbut-1-enyl)-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene
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Frequently Asked Questions

What is the IUPAC name of 9-pentyl-1,2,3,4,6,7,8,10b-octahydrophenanthridine?
The IUPAC name of 9-pentyl-1,2,3,4,6,7,8,10b-octahydrophenanthridine (CID 57098349) is 9-pentyl-1,2,3,4,6,7,8,10b-octahydrophenanthridine.
What is the SMILES notation for 9-pentyl-1,2,3,4,6,7,8,10b-octahydrophenanthridine?
The canonical SMILES for 9-pentyl-1,2,3,4,6,7,8,10b-octahydrophenanthridine is CCCCCC1=CC2=C(CC1)CN=C1CCCCC12.
What is the InChIKey of 9-pentyl-1,2,3,4,6,7,8,10b-octahydrophenanthridine?
The InChIKey is GERUFPXAGJUJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N/c1-2-3-4-7-14-10-11-15-13-19-18-9-6-5-8-16(18)17(15)12-14/h12,16H,2-11,13H2,1H3.
What are the key properties of 9-pentyl-1,2,3,4,6,7,8,10b-octahydrophenanthridine?
9-pentyl-1,2,3,4,6,7,8,10b-octahydrophenanthridine has a molecular weight of 257.42 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pentyl-1,2,3,4,6,7,8,10b-octahydrophenanthridine is sourced from PubChem (CID 57098349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).