diethyl-methyl-[2-[3-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide

C29H43BrN2O4 — CID 3039963

IUPACdiethyl-methyl-[2-[3-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide
SMILESCCCCCCCCOc1ccccc1C(=O)Nc1cccc(C(=O)OCC[N+](C)(CC)CC)c1.[Br-]
InChIInChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-21-34-27-19-13-12-18-26(27)28(32)30-25-17-15-16-24(23-25)29(33)35-22-20-31(4,6-2)7-3;/h12-13,15-19,23H,5-11,14,20-22H2,1-4H3;1H
InChIKeySIOCXWBGBFKLTM-UHFFFAOYSA-N
MW563.58 g/mol
LogP3.33
Rot. Bonds16

About diethyl-methyl-[2-[3-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide

diethyl-methyl-[2-[3-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide (PubChem CID 3039963) has the molecular formula C29H43BrN2O4 and a molecular weight of 563.58 g/mol. Its IUPAC name is diethyl-methyl-[2-[3-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide.

Molecular Properties

Compound Namediethyl-methyl-[2-[3-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide
PubChem CID3039963
Molecular FormulaC29H43BrN2O4
Molecular Weight563.58 g/mol
Exact Mass562.24
IUPAC Namediethyl-methyl-[2-[3-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide
SMILESCCCCCCCCOc1ccccc1C(=O)Nc1cccc(C(=O)OCC[N+](C)(CC)CC)c1.[Br-]
InChIInChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-21-34-27-19-13-12-18-26(27)28(32)30-25-17-15-16-24(23-25)29(33)35-22-20-31(4,6-2)7-3;/h12-13,15-19,23H,5-11,14,20-22H2,1-4H3;1H
InChIKeySIOCXWBGBFKLTM-UHFFFAOYSA-N
XLogP3.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.58
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acebutolol Hydrochloride
CID 441307
Acebutolol
CID 1978
Benorylate
CID 21102
Otilonium Bromide
CID 72092
Celiprolol
CID 2663
Diacetolol
CID 50894
Otilonium
CID 72093
Ncgc607
CID 46943210
Parsalmide
CID 72095
Eterilate
CID 44258
Salverine
CID 65585
2-Amino-10-methyl-dibenz(b,f)(1,4)oxazepin-11-(10H)-one
CID 453925

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-[3-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide?
The IUPAC name of diethyl-methyl-[2-[3-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide (CID 3039963) is diethyl-methyl-[2-[3-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide.
What is the SMILES notation for diethyl-methyl-[2-[3-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide?
The canonical SMILES for diethyl-methyl-[2-[3-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide is CCCCCCCCOc1ccccc1C(=O)Nc1cccc(C(=O)OCC[N+](C)(CC)CC)c1.[Br-].
What is the InChIKey of diethyl-methyl-[2-[3-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide?
The InChIKey is SIOCXWBGBFKLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-21-34-27-19-13-12-18-26(27)28(32)30-25-17-15-16-24(23-25)29(33)35-22-20-31(4,6-2)7-3;/h12-13,15-19,23H,5-11,14,20-22H2,1-4H3;1H.
What are the key properties of diethyl-methyl-[2-[3-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide?
diethyl-methyl-[2-[3-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide has a molecular weight of 563.58 g/mol, XLogP of 3.33, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-[3-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide is sourced from PubChem (CID 3039963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).