cyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium

C32H47N2O4+ — CID 154676476

IUPACcyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium
SMILESCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](CC)(CC)CC2CC2)cc1
InChIInChI=1S/C32H46N2O4/c1-4-7-8-9-10-13-23-37-30-15-12-11-14-29(30)31(35)33-28-20-18-27(19-21-28)32(36)38-24-22-34(5-2,6-3)25-26-16-17-26/h11-12,14-15,18-21,26H,4-10,13,16-17,22-25H2,1-3H3/p+1
InChIKeyOYCLQJSQDRJWJT-UHFFFAOYSA-O
MW523.74 g/mol
LogP7.10
Rot. Bonds18

About cyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium

cyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium (PubChem CID 154676476) has the molecular formula C32H47N2O4+ and a molecular weight of 523.74 g/mol. Its IUPAC name is cyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium.

Molecular Properties

Compound Namecyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium
PubChem CID154676476
Molecular FormulaC32H47N2O4+
Molecular Weight523.74 g/mol
Exact Mass523.35
IUPAC Namecyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium
SMILESCCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](CC)(CC)CC2CC2)cc1
InChIInChI=1S/C32H46N2O4/c1-4-7-8-9-10-13-23-37-30-15-12-11-14-29(30)31(35)33-28-20-18-27(19-21-28)32(36)38-24-22-34(5-2,6-3)25-26-16-17-26/h11-12,14-15,18-21,26H,4-10,13,16-17,22-25H2,1-3H3/p+1
InChIKeyOYCLQJSQDRJWJT-UHFFFAOYSA-O
XLogP7.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.74
LogP ≤ 57.10
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

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
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
ethyl-methyl-[2-[4-[(2-nonoxybenzoyl)amino]benzoyl]oxyethyl]-(1,1,2,2,2-pentadeuterioethyl)azanium
CID 169437973
diethyl-[(4-nitrophenyl)methyl]-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;hypobromous acid
CID 154676599
(2,3-difluorophenyl)methyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methyl hypobromite
CID 154676601
methyl 4-[(2-pentoxybenzoyl)amino]benzoate
CID 4946584
2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate
CID 154676533
diethyl-[4-[4-[(2-octoxybenzoyl)amino]phenyl]-4-oxobutyl]-pentylazanium;methanol
CID 154676632

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium?
The IUPAC name of cyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium (CID 154676476) is cyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium.
What is the SMILES notation for cyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium?
The canonical SMILES for cyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium is CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](CC)(CC)CC2CC2)cc1.
What is the InChIKey of cyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium?
The InChIKey is OYCLQJSQDRJWJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H46N2O4/c1-4-7-8-9-10-13-23-37-30-15-12-11-14-29(30)31(35)33-28-20-18-27(19-21-28)32(36)38-24-22-34(5-2,6-3)25-26-16-17-26/h11-12,14-15,18-21,26H,4-10,13,16-17,22-25H2,1-3H3/p+1.
What are the key properties of cyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium?
cyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium has a molecular weight of 523.74 g/mol, XLogP of 7.10, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl-diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium is sourced from PubChem (CID 154676476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).