N,5-bis(3-chloro-4-fluorophenyl)-3-[6-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)hexylimino]phenazin-2-amine;hydrochloride

C39H42Cl3F2N5 — CID 118721508

IUPACN,5-bis(3-chloro-4-fluorophenyl)-3-[6-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)hexylimino]phenazin-2-amine;hydrochloride
SMILESCl.Fc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(F)c(Cl)c4)c-3c/c2=N\CCCCCCC23CCCCN2CCCC3)cc1Cl
InChIInChI=1S/C39H41Cl2F2N5.ClH/c40-29-23-27(13-15-31(29)42)45-35-25-36-38(48(28-14-16-32(43)30(41)24-28)37-12-4-3-11-33(37)46-36)26-34(35)44-20-8-2-1-5-17-39-18-6-9-21-47(39)22-10-7-19-39;/h3-4,11-16,23-26,45H,1-2,5-10,17-22H2;1H/b44-34+;
InChIKeyDWFRONFEKYJYDY-AOQHLPNQSA-N
MW725.16 g/mol
LogP11.14
Rot. Bonds10

About N,5-bis(3-chloro-4-fluorophenyl)-3-[6-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)hexylimino]phenazin-2-amine;hydrochloride

N,5-bis(3-chloro-4-fluorophenyl)-3-[6-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)hexylimino]phenazin-2-amine;hydrochloride (PubChem CID 118721508) has the molecular formula C39H42Cl3F2N5 and a molecular weight of 725.16 g/mol. Its IUPAC name is N,5-bis(3-chloro-4-fluorophenyl)-3-[6-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)hexylimino]phenazin-2-amine;hydrochloride.

Molecular Properties

Compound NameN,5-bis(3-chloro-4-fluorophenyl)-3-[6-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)hexylimino]phenazin-2-amine;hydrochloride
PubChem CID118721508
Molecular FormulaC39H42Cl3F2N5
Molecular Weight725.16 g/mol
Exact Mass723.25
IUPAC NameN,5-bis(3-chloro-4-fluorophenyl)-3-[6-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)hexylimino]phenazin-2-amine;hydrochloride
SMILESCl.Fc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(F)c(Cl)c4)c-3c/c2=N\CCCCCCC23CCCCN2CCCC3)cc1Cl
InChIInChI=1S/C39H41Cl2F2N5.ClH/c40-29-23-27(13-15-31(29)42)45-35-25-36-38(48(28-14-16-32(43)30(41)24-28)37-12-4-3-11-33(37)46-36)26-34(35)44-20-8-2-1-5-17-39-18-6-9-21-47(39)22-10-7-19-39;/h3-4,11-16,23-26,45H,1-2,5-10,17-22H2;1H/b44-34+;
InChIKeyDWFRONFEKYJYDY-AOQHLPNQSA-N
XLogP11.14
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.16
LogP ≤ 511.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N,5-bis(3-chloro-4-fluorophenyl)-3-[6-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)hexylimino]phenazin-2-amine;hydrochloride?
The IUPAC name of N,5-bis(3-chloro-4-fluorophenyl)-3-[6-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)hexylimino]phenazin-2-amine;hydrochloride (CID 118721508) is N,5-bis(3-chloro-4-fluorophenyl)-3-[6-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)hexylimino]phenazin-2-amine;hydrochloride.
What is the SMILES notation for N,5-bis(3-chloro-4-fluorophenyl)-3-[6-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)hexylimino]phenazin-2-amine;hydrochloride?
The canonical SMILES for N,5-bis(3-chloro-4-fluorophenyl)-3-[6-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)hexylimino]phenazin-2-amine;hydrochloride is Cl.Fc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(F)c(Cl)c4)c-3c/c2=N\CCCCCCC23CCCCN2CCCC3)cc1Cl.
What is the InChIKey of N,5-bis(3-chloro-4-fluorophenyl)-3-[6-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)hexylimino]phenazin-2-amine;hydrochloride?
The InChIKey is DWFRONFEKYJYDY-AOQHLPNQSA-N. The full InChI is InChI=1S/C39H41Cl2F2N5.ClH/c40-29-23-27(13-15-31(29)42)45-35-25-36-38(48(28-14-16-32(43)30(41)24-28)37-12-4-3-11-33(37)46-36)26-34(35)44-20-8-2-1-5-17-39-18-6-9-21-47(39)22-10-7-19-39;/h3-4,11-16,23-26,45H,1-2,5-10,17-22H2;1H/b44-34+;.
What are the key properties of N,5-bis(3-chloro-4-fluorophenyl)-3-[6-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)hexylimino]phenazin-2-amine;hydrochloride?
N,5-bis(3-chloro-4-fluorophenyl)-3-[6-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)hexylimino]phenazin-2-amine;hydrochloride has a molecular weight of 725.16 g/mol, XLogP of 11.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-bis(3-chloro-4-fluorophenyl)-3-[6-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-yl)hexylimino]phenazin-2-amine;hydrochloride is sourced from PubChem (CID 118721508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).