(3Z,5E)-5,9-ditert-butyl-1,11a-dimethyl-7,11-dihydro-2H-1-benzazonine

C22H35N — CID 126711773

IUPAC(3Z,5E)-5,9-ditert-butyl-1,11a-dimethyl-7,11-dihydro-2H-1-benzazonine
SMILESCN1C/C=C\C(C(C)(C)C)=C/CC2=CC(C(C)(C)C)=CCC21C
InChIInChI=1S/C22H35N/c1-20(2,3)17-10-9-15-23(8)22(7)14-13-18(21(4,5)6)16-19(22)12-11-17/h9-11,13,16H,12,14-15H2,1-8H3/b10-9-,17-11+
InChIKeyWEFASGCPVRIBSU-CIPFAXGVSA-N
MW313.53 g/mol
LogP5.91
Rot. Bonds

About (3Z,5E)-5,9-ditert-butyl-1,11a-dimethyl-7,11-dihydro-2H-1-benzazonine

(3Z,5E)-5,9-ditert-butyl-1,11a-dimethyl-7,11-dihydro-2H-1-benzazonine (PubChem CID 126711773) has the molecular formula C22H35N and a molecular weight of 313.53 g/mol. Its IUPAC name is (3Z,5E)-5,9-ditert-butyl-1,11a-dimethyl-7,11-dihydro-2H-1-benzazonine.

Molecular Properties

Compound Name(3Z,5E)-5,9-ditert-butyl-1,11a-dimethyl-7,11-dihydro-2H-1-benzazonine
PubChem CID126711773
Molecular FormulaC22H35N
Molecular Weight313.53 g/mol
Exact Mass313.28
IUPAC Name(3Z,5E)-5,9-ditert-butyl-1,11a-dimethyl-7,11-dihydro-2H-1-benzazonine
SMILESCN1C/C=C\C(C(C)(C)C)=C/CC2=CC(C(C)(C)C)=CCC21C
InChIInChI=1S/C22H35N/c1-20(2,3)17-10-9-15-23(8)22(7)14-13-18(21(4,5)6)16-19(22)12-11-17/h9-11,13,16H,12,14-15H2,1-8H3/b10-9-,17-11+
InChIKeyWEFASGCPVRIBSU-CIPFAXGVSA-N
XLogP5.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5,9-ditert-butyl-1,11a-dimethyl-7,11-dihydro-2H-1-benzazonine?
The IUPAC name of (3Z,5E)-5,9-ditert-butyl-1,11a-dimethyl-7,11-dihydro-2H-1-benzazonine (CID 126711773) is (3Z,5E)-5,9-ditert-butyl-1,11a-dimethyl-7,11-dihydro-2H-1-benzazonine.
What is the SMILES notation for (3Z,5E)-5,9-ditert-butyl-1,11a-dimethyl-7,11-dihydro-2H-1-benzazonine?
The canonical SMILES for (3Z,5E)-5,9-ditert-butyl-1,11a-dimethyl-7,11-dihydro-2H-1-benzazonine is CN1C/C=C\C(C(C)(C)C)=C/CC2=CC(C(C)(C)C)=CCC21C.
What is the InChIKey of (3Z,5E)-5,9-ditert-butyl-1,11a-dimethyl-7,11-dihydro-2H-1-benzazonine?
The InChIKey is WEFASGCPVRIBSU-CIPFAXGVSA-N. The full InChI is InChI=1S/C22H35N/c1-20(2,3)17-10-9-15-23(8)22(7)14-13-18(21(4,5)6)16-19(22)12-11-17/h9-11,13,16H,12,14-15H2,1-8H3/b10-9-,17-11+.
What are the key properties of (3Z,5E)-5,9-ditert-butyl-1,11a-dimethyl-7,11-dihydro-2H-1-benzazonine?
(3Z,5E)-5,9-ditert-butyl-1,11a-dimethyl-7,11-dihydro-2H-1-benzazonine has a molecular weight of 313.53 g/mol, XLogP of 5.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5,9-ditert-butyl-1,11a-dimethyl-7,11-dihydro-2H-1-benzazonine is sourced from PubChem (CID 126711773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).