N-[2-[diethyl(methyl)azaniumyl]ethyl]-4-[(2-octoxybenzoyl)amino]benzenecarboximidate;hydrobromide

C29H44BrN3O3 — CID 138399753

IUPACN-[2-[diethyl(methyl)azaniumyl]ethyl]-4-[(2-octoxybenzoyl)amino]benzenecarboximidate;hydrobromide
SMILESBr.CCCCCCCCOc1ccccc1C(=O)Nc1ccc(/C([O-])=N/CC[N+](C)(CC)CC)cc1
InChIInChI=1S/C29H43N3O3.BrH/c1-5-8-9-10-11-14-23-35-27-16-13-12-15-26(27)29(34)31-25-19-17-24(18-20-25)28(33)30-21-22-32(4,6-2)7-3;/h12-13,15-20H,5-11,14,21-23H2,1-4H3,(H-,30,31,33,34);1H
InChIKeyJDHRFYGIZSEITO-UHFFFAOYSA-N
MW562.59 g/mol
LogP5.85
Rot. Bonds16

About N-[2-[diethyl(methyl)azaniumyl]ethyl]-4-[(2-octoxybenzoyl)amino]benzenecarboximidate;hydrobromide

N-[2-[diethyl(methyl)azaniumyl]ethyl]-4-[(2-octoxybenzoyl)amino]benzenecarboximidate;hydrobromide (PubChem CID 138399753) has the molecular formula C29H44BrN3O3 and a molecular weight of 562.59 g/mol. Its IUPAC name is N-[2-[diethyl(methyl)azaniumyl]ethyl]-4-[(2-octoxybenzoyl)amino]benzenecarboximidate;hydrobromide.

Molecular Properties

Compound NameN-[2-[diethyl(methyl)azaniumyl]ethyl]-4-[(2-octoxybenzoyl)amino]benzenecarboximidate;hydrobromide
PubChem CID138399753
Molecular FormulaC29H44BrN3O3
Molecular Weight562.59 g/mol
Exact Mass561.26
IUPAC NameN-[2-[diethyl(methyl)azaniumyl]ethyl]-4-[(2-octoxybenzoyl)amino]benzenecarboximidate;hydrobromide
SMILESBr.CCCCCCCCOc1ccccc1C(=O)Nc1ccc(/C([O-])=N/CC[N+](C)(CC)CC)cc1
InChIInChI=1S/C29H43N3O3.BrH/c1-5-8-9-10-11-14-23-35-27-16-13-12-15-26(27)29(34)31-25-19-17-24(18-20-25)28(33)30-21-22-32(4,6-2)7-3;/h12-13,15-20H,5-11,14,21-23H2,1-4H3,(H-,30,31,33,34);1H
InChIKeyJDHRFYGIZSEITO-UHFFFAOYSA-N
XLogP5.85
TPSA73.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium
CID 154676358
diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol
CID 154676436
diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium
CID 154676514
diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methane;bromide
CID 159004391
ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium
CID 169437973
2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642652
diethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium
CID 154676566
2-[4-[(2,3-dioctoxybenzoyl)amino]benzoyl]oxyethyl-diethyl-methylazanium;methanol
CID 154676468
methyl 4-[(2-pentoxybenzoyl)amino]benzoate
CID 4946584
diethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
CID 154676452
diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
CID 154676643
diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-undecylazanium bromide
CID 154676619

Frequently Asked Questions

What is the IUPAC name of N-[2-[diethyl(methyl)azaniumyl]ethyl]-4-[(2-octoxybenzoyl)amino]benzenecarboximidate;hydrobromide?
The IUPAC name of N-[2-[diethyl(methyl)azaniumyl]ethyl]-4-[(2-octoxybenzoyl)amino]benzenecarboximidate;hydrobromide (CID 138399753) is N-[2-[diethyl(methyl)azaniumyl]ethyl]-4-[(2-octoxybenzoyl)amino]benzenecarboximidate;hydrobromide.
What is the SMILES notation for N-[2-[diethyl(methyl)azaniumyl]ethyl]-4-[(2-octoxybenzoyl)amino]benzenecarboximidate;hydrobromide?
The canonical SMILES for N-[2-[diethyl(methyl)azaniumyl]ethyl]-4-[(2-octoxybenzoyl)amino]benzenecarboximidate;hydrobromide is Br.CCCCCCCCOc1ccccc1C(=O)Nc1ccc(/C([O-])=N/CC[N+](C)(CC)CC)cc1.
What is the InChIKey of N-[2-[diethyl(methyl)azaniumyl]ethyl]-4-[(2-octoxybenzoyl)amino]benzenecarboximidate;hydrobromide?
The InChIKey is JDHRFYGIZSEITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O3.BrH/c1-5-8-9-10-11-14-23-35-27-16-13-12-15-26(27)29(34)31-25-19-17-24(18-20-25)28(33)30-21-22-32(4,6-2)7-3;/h12-13,15-20H,5-11,14,21-23H2,1-4H3,(H-,30,31,33,34);1H.
What are the key properties of N-[2-[diethyl(methyl)azaniumyl]ethyl]-4-[(2-octoxybenzoyl)amino]benzenecarboximidate;hydrobromide?
N-[2-[diethyl(methyl)azaniumyl]ethyl]-4-[(2-octoxybenzoyl)amino]benzenecarboximidate;hydrobromide has a molecular weight of 562.59 g/mol, XLogP of 5.85, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[diethyl(methyl)azaniumyl]ethyl]-4-[(2-octoxybenzoyl)amino]benzenecarboximidate;hydrobromide is sourced from PubChem (CID 138399753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).