2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylcarbamoyl]benzoate

C55H62N8O6 — CID 162677523

IUPAC2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylcarbamoyl]benzoate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCN4CCN(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)CC4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C55H62N8O6/c1-58(2)39-17-20-43-49(34-39)69-50-35-40(59(3)4)18-21-44(50)52(43)41-19-16-38(33-45(41)55(67)68)53(65)56-24-28-61-31-29-60(30-32-61)25-10-9-11-37-22-26-62(27-23-37)36-51(64)63-47-14-7-5-12-42(47)54(66)57-46-13-6-8-15-48(46)63/h5-8,12-21,33-35,37H,9-11,22-32,36H2,1-4H3,(H2-,56,57,65,66,67,68)
InChIKeyXJFLDBYRKJAMIK-UHFFFAOYSA-N
MW931.15 g/mol
LogP5.83
Rot. Bonds14

About 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylcarbamoyl]benzoate

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylcarbamoyl]benzoate (PubChem CID 162677523) has the molecular formula C55H62N8O6 and a molecular weight of 931.15 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylcarbamoyl]benzoate.

Molecular Properties

Compound Name2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylcarbamoyl]benzoate
PubChem CID162677523
Molecular FormulaC55H62N8O6
Molecular Weight931.15 g/mol
Exact Mass930.48
IUPAC Name2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylcarbamoyl]benzoate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCN4CCN(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)CC4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C55H62N8O6/c1-58(2)39-17-20-43-49(34-39)69-50-35-40(59(3)4)18-21-44(50)52(43)41-19-16-38(33-45(41)55(67)68)53(65)56-24-28-61-31-29-60(30-32-61)25-10-9-11-37-22-26-62(27-23-37)36-51(64)63-47-14-7-5-12-42(47)54(66)57-46-13-6-8-15-48(46)63/h5-8,12-21,33-35,37H,9-11,22-32,36H2,1-4H3,(H2-,56,57,65,66,67,68)
InChIKeyXJFLDBYRKJAMIK-UHFFFAOYSA-N
XLogP5.83
TPSA147.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.15
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylcarbamoyl]benzoate?
The IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylcarbamoyl]benzoate (CID 162677523) is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylcarbamoyl]benzoate.
What is the SMILES notation for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylcarbamoyl]benzoate?
The canonical SMILES for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylcarbamoyl]benzoate is CN(C)c1ccc2c(-c3ccc(C(=O)NCCN4CCN(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)CC4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylcarbamoyl]benzoate?
The InChIKey is XJFLDBYRKJAMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62N8O6/c1-58(2)39-17-20-43-49(34-39)69-50-35-40(59(3)4)18-21-44(50)52(43)41-19-16-38(33-45(41)55(67)68)53(65)56-24-28-61-31-29-60(30-32-61)25-10-9-11-37-22-26-62(27-23-37)36-51(64)63-47-14-7-5-12-42(47)54(66)57-46-13-6-8-15-48(46)63/h5-8,12-21,33-35,37H,9-11,22-32,36H2,1-4H3,(H2-,56,57,65,66,67,68).
What are the key properties of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylcarbamoyl]benzoate?
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylcarbamoyl]benzoate has a molecular weight of 931.15 g/mol, XLogP of 5.83, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylcarbamoyl]benzoate is sourced from PubChem (CID 162677523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).