2-[2-[[6-[2-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]-6-oxohexyl]carbamoyl]-4,5-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium tribromide

C50H83Br3ClN7O5 — CID 45266176

IUPAC2-[2-[[6-[2-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]-6-oxohexyl]carbamoyl]-4,5-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium tribromide
SMILESCC[N+](CC)(CC)CCOc1cc(OCC[N+](CC)(CC)CC)c(C(=O)NCCCCCC(=O)NNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1OCC[N+](CC)(CC)CC.[Br-].[Br-].[Br-]
InChIInChI=1S/C50H81ClN7O5.3BrH/c1-10-56(11-2,12-3)30-33-61-45-38-47(63-35-32-58(16-7,17-8)18-9)46(62-34-31-57(13-4,14-5)15-6)37-42(45)50(60)52-29-23-19-20-26-48(59)54-55-49-40-24-21-22-25-43(40)53-44-36-39(51)27-28-41(44)49;;;/h27-28,36-38H,10-26,29-35H2,1-9H3,(H-2,52,53,54,55,59,60);3*1H/q+1;;;/p-1
InChIKeyRULGRBGTDBOOBZ-UHFFFAOYSA-M
MW1137.42 g/mol
LogP-0.02
Rot. Bonds30

About 2-[2-[[6-[2-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]-6-oxohexyl]carbamoyl]-4,5-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium tribromide

2-[2-[[6-[2-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]-6-oxohexyl]carbamoyl]-4,5-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium tribromide (PubChem CID 45266176) has the molecular formula C50H83Br3ClN7O5 and a molecular weight of 1137.42 g/mol. Its IUPAC name is 2-[2-[[6-[2-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]-6-oxohexyl]carbamoyl]-4,5-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium tribromide.

Molecular Properties

Compound Name2-[2-[[6-[2-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]-6-oxohexyl]carbamoyl]-4,5-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium tribromide
PubChem CID45266176
Molecular FormulaC50H83Br3ClN7O5
Molecular Weight1137.42 g/mol
Exact Mass1133.37
IUPAC Name2-[2-[[6-[2-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]-6-oxohexyl]carbamoyl]-4,5-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium tribromide
SMILESCC[N+](CC)(CC)CCOc1cc(OCC[N+](CC)(CC)CC)c(C(=O)NCCCCCC(=O)NNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1OCC[N+](CC)(CC)CC.[Br-].[Br-].[Br-]
InChIInChI=1S/C50H81ClN7O5.3BrH/c1-10-56(11-2,12-3)30-33-61-45-38-47(63-35-32-58(16-7,17-8)18-9)46(62-34-31-57(13-4,14-5)15-6)37-42(45)50(60)52-29-23-19-20-26-48(59)54-55-49-40-24-21-22-25-43(40)53-44-36-39(51)27-28-41(44)49;;;/h27-28,36-38H,10-26,29-35H2,1-9H3,(H-2,52,53,54,55,59,60);3*1H/q+1;;;/p-1
InChIKeyRULGRBGTDBOOBZ-UHFFFAOYSA-M
XLogP-0.02
TPSA110.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001137.42
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[2-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]-6-oxohexyl]carbamoyl]-4,5-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium tribromide?
The IUPAC name of 2-[2-[[6-[2-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]-6-oxohexyl]carbamoyl]-4,5-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium tribromide (CID 45266176) is 2-[2-[[6-[2-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]-6-oxohexyl]carbamoyl]-4,5-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium tribromide.
What is the SMILES notation for 2-[2-[[6-[2-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]-6-oxohexyl]carbamoyl]-4,5-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium tribromide?
The canonical SMILES for 2-[2-[[6-[2-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]-6-oxohexyl]carbamoyl]-4,5-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium tribromide is CC[N+](CC)(CC)CCOc1cc(OCC[N+](CC)(CC)CC)c(C(=O)NCCCCCC(=O)NNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1OCC[N+](CC)(CC)CC.[Br-].[Br-].[Br-].
What is the InChIKey of 2-[2-[[6-[2-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]-6-oxohexyl]carbamoyl]-4,5-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium tribromide?
The InChIKey is RULGRBGTDBOOBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C50H81ClN7O5.3BrH/c1-10-56(11-2,12-3)30-33-61-45-38-47(63-35-32-58(16-7,17-8)18-9)46(62-34-31-57(13-4,14-5)15-6)37-42(45)50(60)52-29-23-19-20-26-48(59)54-55-49-40-24-21-22-25-43(40)53-44-36-39(51)27-28-41(44)49;;;/h27-28,36-38H,10-26,29-35H2,1-9H3,(H-2,52,53,54,55,59,60);3*1H/q+1;;;/p-1.
What are the key properties of 2-[2-[[6-[2-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]-6-oxohexyl]carbamoyl]-4,5-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium tribromide?
2-[2-[[6-[2-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]-6-oxohexyl]carbamoyl]-4,5-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium tribromide has a molecular weight of 1137.42 g/mol, XLogP of -0.02, 30 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-[2-(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]-6-oxohexyl]carbamoyl]-4,5-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium tribromide is sourced from PubChem (CID 45266176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).