3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-5-phenyl-N-pyridin-3-ylphenazin-2-amine;hydrochloride

C36H41ClN6 — CID 118721511

IUPAC3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-5-phenyl-N-pyridin-3-ylphenazin-2-amine;hydrochloride
SMILESCl.c1ccc(-n2c3c/c(=N\CCCCC45CCCCN4CCCC5)c(Nc4cccnc4)cc-3nc3ccccc32)cc1
InChIInChI=1S/C36H40N6.ClH/c1-2-14-29(15-3-1)42-34-17-5-4-16-30(34)40-33-25-32(39-28-13-12-21-37-27-28)31(26-35(33)42)38-22-9-6-18-36-19-7-10-23-41(36)24-11-8-20-36;/h1-5,12-17,21,25-27,39H,6-11,18-20,22-24H2;1H/b38-31+;
InChIKeyTWLZYBSAJMIKRK-PKIAWDSISA-N
MW593.22 g/mol
LogP8.17
Rot. Bonds8

About 3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-5-phenyl-N-pyridin-3-ylphenazin-2-amine;hydrochloride

3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-5-phenyl-N-pyridin-3-ylphenazin-2-amine;hydrochloride (PubChem CID 118721511) has the molecular formula C36H41ClN6 and a molecular weight of 593.22 g/mol. Its IUPAC name is 3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-5-phenyl-N-pyridin-3-ylphenazin-2-amine;hydrochloride.

Molecular Properties

Compound Name3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-5-phenyl-N-pyridin-3-ylphenazin-2-amine;hydrochloride
PubChem CID118721511
Molecular FormulaC36H41ClN6
Molecular Weight593.22 g/mol
Exact Mass592.31
IUPAC Name3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-5-phenyl-N-pyridin-3-ylphenazin-2-amine;hydrochloride
SMILESCl.c1ccc(-n2c3c/c(=N\CCCCC45CCCCN4CCCC5)c(Nc4cccnc4)cc-3nc3ccccc32)cc1
InChIInChI=1S/C36H40N6.ClH/c1-2-14-29(15-3-1)42-34-17-5-4-16-30(34)40-33-25-32(39-28-13-12-21-37-27-28)31(26-35(33)42)38-22-9-6-18-36-19-7-10-23-41(36)24-11-8-20-36;/h1-5,12-17,21,25-27,39H,6-11,18-20,22-24H2;1H/b38-31+;
InChIKeyTWLZYBSAJMIKRK-PKIAWDSISA-N
XLogP8.17
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.22
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-5-phenyl-N-pyridin-3-ylphenazin-2-amine;hydrochloride?
The IUPAC name of 3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-5-phenyl-N-pyridin-3-ylphenazin-2-amine;hydrochloride (CID 118721511) is 3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-5-phenyl-N-pyridin-3-ylphenazin-2-amine;hydrochloride.
What is the SMILES notation for 3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-5-phenyl-N-pyridin-3-ylphenazin-2-amine;hydrochloride?
The canonical SMILES for 3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-5-phenyl-N-pyridin-3-ylphenazin-2-amine;hydrochloride is Cl.c1ccc(-n2c3c/c(=N\CCCCC45CCCCN4CCCC5)c(Nc4cccnc4)cc-3nc3ccccc32)cc1.
What is the InChIKey of 3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-5-phenyl-N-pyridin-3-ylphenazin-2-amine;hydrochloride?
The InChIKey is TWLZYBSAJMIKRK-PKIAWDSISA-N. The full InChI is InChI=1S/C36H40N6.ClH/c1-2-14-29(15-3-1)42-34-17-5-4-16-30(34)40-33-25-32(39-28-13-12-21-37-27-28)31(26-35(33)42)38-22-9-6-18-36-19-7-10-23-41(36)24-11-8-20-36;/h1-5,12-17,21,25-27,39H,6-11,18-20,22-24H2;1H/b38-31+;.
What are the key properties of 3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-5-phenyl-N-pyridin-3-ylphenazin-2-amine;hydrochloride?
3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-5-phenyl-N-pyridin-3-ylphenazin-2-amine;hydrochloride has a molecular weight of 593.22 g/mol, XLogP of 8.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)butylimino]-5-phenyl-N-pyridin-3-ylphenazin-2-amine;hydrochloride is sourced from PubChem (CID 118721511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).