triethyl-[2-[4-[[6-oxo-6-[2-(1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]hexyl]carbamoyl]phenoxy]ethyl]azanium;bromide;hydrochloride

C34H49BrClN5O3 — CID 23657682

IUPACtriethyl-[2-[4-[[6-oxo-6-[2-(1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]hexyl]carbamoyl]phenoxy]ethyl]azanium;bromide;hydrochloride
SMILESCC[N+](CC)(CC)CCOc1ccc(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc1.Cl.[Br-]
InChIInChI=1S/C34H47N5O3.BrH.ClH/c1-4-39(5-2,6-3)24-25-42-27-21-19-26(20-22-27)34(41)35-23-13-7-8-18-32(40)37-38-33-28-14-9-11-16-30(28)36-31-17-12-10-15-29(31)33;;/h9,11,14,16,19-22H,4-8,10,12-13,15,17-18,23-25H2,1-3H3,(H2-,35,36,37,38,40,41);2*1H
InChIKeyQTEPNTMUOBAANA-UHFFFAOYSA-N
MW691.16 g/mol
LogP3.23
Rot. Bonds16

About triethyl-[2-[4-[[6-oxo-6-[2-(1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]hexyl]carbamoyl]phenoxy]ethyl]azanium;bromide;hydrochloride

triethyl-[2-[4-[[6-oxo-6-[2-(1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]hexyl]carbamoyl]phenoxy]ethyl]azanium;bromide;hydrochloride (PubChem CID 23657682) has the molecular formula C34H49BrClN5O3 and a molecular weight of 691.16 g/mol. Its IUPAC name is triethyl-[2-[4-[[6-oxo-6-[2-(1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]hexyl]carbamoyl]phenoxy]ethyl]azanium;bromide;hydrochloride.

Molecular Properties

Compound Nametriethyl-[2-[4-[[6-oxo-6-[2-(1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]hexyl]carbamoyl]phenoxy]ethyl]azanium;bromide;hydrochloride
PubChem CID23657682
Molecular FormulaC34H49BrClN5O3
Molecular Weight691.16 g/mol
Exact Mass689.27
IUPAC Nametriethyl-[2-[4-[[6-oxo-6-[2-(1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]hexyl]carbamoyl]phenoxy]ethyl]azanium;bromide;hydrochloride
SMILESCC[N+](CC)(CC)CCOc1ccc(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc1.Cl.[Br-]
InChIInChI=1S/C34H47N5O3.BrH.ClH/c1-4-39(5-2,6-3)24-25-42-27-21-19-26(20-22-27)34(41)35-23-13-7-8-18-32(40)37-38-33-28-14-9-11-16-30(28)36-31-17-12-10-15-29(31)33;;/h9,11,14,16,19-22H,4-8,10,12-13,15,17-18,23-25H2,1-3H3,(H2-,35,36,37,38,40,41);2*1H
InChIKeyQTEPNTMUOBAANA-UHFFFAOYSA-N
XLogP3.23
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.16
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 triethyl-[2-[4-[[6-oxo-6-[2-(1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]hexyl]carbamoyl]phenoxy]ethyl]azanium;bromide;hydrochloride?
The IUPAC name of triethyl-[2-[4-[[6-oxo-6-[2-(1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]hexyl]carbamoyl]phenoxy]ethyl]azanium;bromide;hydrochloride (CID 23657682) is triethyl-[2-[4-[[6-oxo-6-[2-(1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]hexyl]carbamoyl]phenoxy]ethyl]azanium;bromide;hydrochloride.
What is the SMILES notation for triethyl-[2-[4-[[6-oxo-6-[2-(1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]hexyl]carbamoyl]phenoxy]ethyl]azanium;bromide;hydrochloride?
The canonical SMILES for triethyl-[2-[4-[[6-oxo-6-[2-(1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]hexyl]carbamoyl]phenoxy]ethyl]azanium;bromide;hydrochloride is CC[N+](CC)(CC)CCOc1ccc(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc1.Cl.[Br-].
What is the InChIKey of triethyl-[2-[4-[[6-oxo-6-[2-(1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]hexyl]carbamoyl]phenoxy]ethyl]azanium;bromide;hydrochloride?
The InChIKey is QTEPNTMUOBAANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O3.BrH.ClH/c1-4-39(5-2,6-3)24-25-42-27-21-19-26(20-22-27)34(41)35-23-13-7-8-18-32(40)37-38-33-28-14-9-11-16-30(28)36-31-17-12-10-15-29(31)33;;/h9,11,14,16,19-22H,4-8,10,12-13,15,17-18,23-25H2,1-3H3,(H2-,35,36,37,38,40,41);2*1H.
What are the key properties of triethyl-[2-[4-[[6-oxo-6-[2-(1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]hexyl]carbamoyl]phenoxy]ethyl]azanium;bromide;hydrochloride?
triethyl-[2-[4-[[6-oxo-6-[2-(1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]hexyl]carbamoyl]phenoxy]ethyl]azanium;bromide;hydrochloride has a molecular weight of 691.16 g/mol, XLogP of 3.23, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-[4-[[6-oxo-6-[2-(1,2,3,4-tetrahydroacridin-9-yl)hydrazinyl]hexyl]carbamoyl]phenoxy]ethyl]azanium;bromide;hydrochloride is sourced from PubChem (CID 23657682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).