diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium

C28H42N3O3+ — CID 154676514

IUPACdiethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium
SMILESCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)NCC[N+](C)(CC)CC)cc1
InChIInChI=1S/C28H41N3O3/c1-5-8-9-10-13-22-34-26-15-12-11-14-25(26)28(33)30-24-18-16-23(17-19-24)27(32)29-20-21-31(4,6-2)7-3/h11-12,14-19H,5-10,13,20-22H2,1-4H3,(H-,29,30,32,33)/p+1
InChIKeyWTPITUHNEKYMGC-UHFFFAOYSA-O
MW468.66 g/mol
LogP5.50
Rot. Bonds15

About diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium

diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium (PubChem CID 154676514) has the molecular formula C28H42N3O3+ and a molecular weight of 468.66 g/mol. Its IUPAC name is diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium.

Molecular Properties

Compound Namediethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium
PubChem CID154676514
Molecular FormulaC28H42N3O3+
Molecular Weight468.66 g/mol
Exact Mass468.32
IUPAC Namediethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium
SMILESCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)NCC[N+](C)(CC)CC)cc1
InChIInChI=1S/C28H41N3O3/c1-5-8-9-10-13-22-34-26-15-12-11-14-25(26)28(33)30-24-18-16-23(17-19-24)27(32)29-20-21-31(4,6-2)7-3/h11-12,14-19H,5-10,13,20-22H2,1-4H3,(H-,29,30,32,33)/p+1
InChIKeyWTPITUHNEKYMGC-UHFFFAOYSA-O
XLogP5.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methane;bromide
CID 159004391
N-[2-[diethyl(methyl)azaniumyl]ethyl]-4-[(2-octoxybenzoyl)amino]benzenecarboximidate;hydrobromide
CID 138399753
2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642652
ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium
CID 169437973
diethyl-methyl-[2-[4-[1-(2-tridecoxyphenyl)ethenylamino]benzoyl]oxyethyl]azanium
CID 154676566
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-pentoxybenzamide
CID 17235052
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-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
CID 154676643
diethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
CID 154676452

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium?
The IUPAC name of diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium (CID 154676514) is diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium.
What is the SMILES notation for diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium?
The canonical SMILES for diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium is CCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)NCC[N+](C)(CC)CC)cc1.
What is the InChIKey of diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium?
The InChIKey is WTPITUHNEKYMGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H41N3O3/c1-5-8-9-10-13-22-34-26-15-12-11-14-25(26)28(33)30-24-18-16-23(17-19-24)27(32)29-20-21-31(4,6-2)7-3/h11-12,14-19H,5-10,13,20-22H2,1-4H3,(H-,29,30,32,33)/p+1.
What are the key properties of diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium?
diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium has a molecular weight of 468.66 g/mol, XLogP of 5.50, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[[4-[(2-heptoxybenzoyl)amino]benzoyl]amino]ethyl]-methylazanium is sourced from PubChem (CID 154676514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).