N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine;hydrochloride

C33H32Cl3N5 — CID 118721493

IUPACN,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine;hydrochloride
SMILESCl.Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\CCC23CCCN2CCC3)cc1
InChIInChI=1S/C33H31Cl2N5.ClH/c34-23-7-11-25(12-8-23)37-29-21-30-32(22-28(29)36-18-17-33-15-3-19-39(33)20-4-16-33)40(26-13-9-24(35)10-14-26)31-6-2-1-5-27(31)38-30;/h1-2,5-14,21-22,37H,3-4,15-20H2;1H/b36-28+;
InChIKeyQBTBXJBPFRVAED-MDDAPLKXSA-N
MW605.01 g/mol
LogP8.52
Rot. Bonds6

About N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine;hydrochloride

N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine;hydrochloride (PubChem CID 118721493) has the molecular formula C33H32Cl3N5 and a molecular weight of 605.01 g/mol. Its IUPAC name is N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine;hydrochloride.

Molecular Properties

Compound NameN,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine;hydrochloride
PubChem CID118721493
Molecular FormulaC33H32Cl3N5
Molecular Weight605.01 g/mol
Exact Mass603.17
IUPAC NameN,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine;hydrochloride
SMILESCl.Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\CCC23CCCN2CCC3)cc1
InChIInChI=1S/C33H31Cl2N5.ClH/c34-23-7-11-25(12-8-23)37-29-21-30-32(22-28(29)36-18-17-33-15-3-19-39(33)20-4-16-33)40(26-13-9-24(35)10-14-26)31-6-2-1-5-27(31)38-30;/h1-2,5-14,21-22,37H,3-4,15-20H2;1H/b36-28+;
InChIKeyQBTBXJBPFRVAED-MDDAPLKXSA-N
XLogP8.52
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.01
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine;hydrochloride?
The IUPAC name of N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine;hydrochloride (CID 118721493) is N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine;hydrochloride.
What is the SMILES notation for N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine;hydrochloride?
The canonical SMILES for N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine;hydrochloride is Cl.Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\CCC23CCCN2CCC3)cc1.
What is the InChIKey of N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine;hydrochloride?
The InChIKey is QBTBXJBPFRVAED-MDDAPLKXSA-N. The full InChI is InChI=1S/C33H31Cl2N5.ClH/c34-23-7-11-25(12-8-23)37-29-21-30-32(22-28(29)36-18-17-33-15-3-19-39(33)20-4-16-33)40(26-13-9-24(35)10-14-26)31-6-2-1-5-27(31)38-30;/h1-2,5-14,21-22,37H,3-4,15-20H2;1H/b36-28+;.
What are the key properties of N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine;hydrochloride?
N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine;hydrochloride has a molecular weight of 605.01 g/mol, XLogP of 8.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-bis(4-chlorophenyl)-3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylimino]phenazin-2-amine;hydrochloride is sourced from PubChem (CID 118721493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).