N,8,8-trimethyl-9-propyl-1a,4,5,5a,5b,6,7,9,9a,9b-decahydro-1H-cyclopropa[l]phenanthren-3-imine

C21H33N — CID 70992180

IUPACN,8,8-trimethyl-9-propyl-1a,4,5,5a,5b,6,7,9,9a,9b-decahydro-1H-cyclopropa[l]phenanthren-3-imine
SMILESCCCC1C2C(CCC1(C)C)C1CC/C(=N\C)C=C1C1CC12
InChIInChI=1S/C21H33N/c1-5-6-19-20-15(9-10-21(19,2)3)14-8-7-13(22-4)11-16(14)17-12-18(17)20/h11,14-15,17-20H,5-10,12H2,1-4H3/b22-13+
InChIKeyQWXIRSWQLAYAJU-LPYMAVHISA-N
MW299.50 g/mol
LogP5.51
Rot. Bonds2

About N,8,8-trimethyl-9-propyl-1a,4,5,5a,5b,6,7,9,9a,9b-decahydro-1H-cyclopropa[l]phenanthren-3-imine

N,8,8-trimethyl-9-propyl-1a,4,5,5a,5b,6,7,9,9a,9b-decahydro-1H-cyclopropa[l]phenanthren-3-imine (PubChem CID 70992180) has the molecular formula C21H33N and a molecular weight of 299.50 g/mol. Its IUPAC name is N,8,8-trimethyl-9-propyl-1a,4,5,5a,5b,6,7,9,9a,9b-decahydro-1H-cyclopropa[l]phenanthren-3-imine.

Molecular Properties

Compound NameN,8,8-trimethyl-9-propyl-1a,4,5,5a,5b,6,7,9,9a,9b-decahydro-1H-cyclopropa[l]phenanthren-3-imine
PubChem CID70992180
Molecular FormulaC21H33N
Molecular Weight299.50 g/mol
Exact Mass299.26
IUPAC NameN,8,8-trimethyl-9-propyl-1a,4,5,5a,5b,6,7,9,9a,9b-decahydro-1H-cyclopropa[l]phenanthren-3-imine
SMILESCCCC1C2C(CCC1(C)C)C1CC/C(=N\C)C=C1C1CC12
InChIInChI=1S/C21H33N/c1-5-6-19-20-15(9-10-21(19,2)3)14-8-7-13(22-4)11-16(14)17-12-18(17)20/h11,14-15,17-20H,5-10,12H2,1-4H3/b22-13+
InChIKeyQWXIRSWQLAYAJU-LPYMAVHISA-N
XLogP5.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,8,8-trimethyl-9-propyl-1a,4,5,5a,5b,6,7,9,9a,9b-decahydro-1H-cyclopropa[l]phenanthren-3-imine?
The IUPAC name of N,8,8-trimethyl-9-propyl-1a,4,5,5a,5b,6,7,9,9a,9b-decahydro-1H-cyclopropa[l]phenanthren-3-imine (CID 70992180) is N,8,8-trimethyl-9-propyl-1a,4,5,5a,5b,6,7,9,9a,9b-decahydro-1H-cyclopropa[l]phenanthren-3-imine.
What is the SMILES notation for N,8,8-trimethyl-9-propyl-1a,4,5,5a,5b,6,7,9,9a,9b-decahydro-1H-cyclopropa[l]phenanthren-3-imine?
The canonical SMILES for N,8,8-trimethyl-9-propyl-1a,4,5,5a,5b,6,7,9,9a,9b-decahydro-1H-cyclopropa[l]phenanthren-3-imine is CCCC1C2C(CCC1(C)C)C1CC/C(=N\C)C=C1C1CC12.
What is the InChIKey of N,8,8-trimethyl-9-propyl-1a,4,5,5a,5b,6,7,9,9a,9b-decahydro-1H-cyclopropa[l]phenanthren-3-imine?
The InChIKey is QWXIRSWQLAYAJU-LPYMAVHISA-N. The full InChI is InChI=1S/C21H33N/c1-5-6-19-20-15(9-10-21(19,2)3)14-8-7-13(22-4)11-16(14)17-12-18(17)20/h11,14-15,17-20H,5-10,12H2,1-4H3/b22-13+.
What are the key properties of N,8,8-trimethyl-9-propyl-1a,4,5,5a,5b,6,7,9,9a,9b-decahydro-1H-cyclopropa[l]phenanthren-3-imine?
N,8,8-trimethyl-9-propyl-1a,4,5,5a,5b,6,7,9,9a,9b-decahydro-1H-cyclopropa[l]phenanthren-3-imine has a molecular weight of 299.50 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,8,8-trimethyl-9-propyl-1a,4,5,5a,5b,6,7,9,9a,9b-decahydro-1H-cyclopropa[l]phenanthren-3-imine is sourced from PubChem (CID 70992180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).