2-[(4-methoxybenzoyl)amino]ethyl-methyl-dioctylazanium iodide

C27H49IN2O2 — CID 71506107

IUPAC2-[(4-methoxybenzoyl)amino]ethyl-methyl-dioctylazanium iodide
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCNC(=O)c1ccc(OC)cc1.[I-]
InChIInChI=1S/C27H48N2O2.HI/c1-5-7-9-11-13-15-22-29(3,23-16-14-12-10-8-6-2)24-21-28-27(30)25-17-19-26(31-4)20-18-25;/h17-20H,5-16,21-24H2,1-4H3;1H
InChIKeyDPYBUXOQTKBNRU-UHFFFAOYSA-N
MW560.61 g/mol
LogP3.60
Rot. Bonds19

About 2-[(4-methoxybenzoyl)amino]ethyl-methyl-dioctylazanium iodide

2-[(4-methoxybenzoyl)amino]ethyl-methyl-dioctylazanium iodide (PubChem CID 71506107) has the molecular formula C27H49IN2O2 and a molecular weight of 560.61 g/mol. Its IUPAC name is 2-[(4-methoxybenzoyl)amino]ethyl-methyl-dioctylazanium iodide.

Molecular Properties

Compound Name2-[(4-methoxybenzoyl)amino]ethyl-methyl-dioctylazanium iodide
PubChem CID71506107
Molecular FormulaC27H49IN2O2
Molecular Weight560.61 g/mol
Exact Mass560.28
IUPAC Name2-[(4-methoxybenzoyl)amino]ethyl-methyl-dioctylazanium iodide
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCNC(=O)c1ccc(OC)cc1.[I-]
InChIInChI=1S/C27H48N2O2.HI/c1-5-7-9-11-13-15-22-29(3,23-16-14-12-10-8-6-2)24-21-28-27(30)25-17-19-26(31-4)20-18-25;/h17-20H,5-16,21-24H2,1-4H3;1H
InChIKeyDPYBUXOQTKBNRU-UHFFFAOYSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.61
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl-[2-[(4-methoxybenzoyl)amino]ethyl]-methylazanium iodide
CID 71505918
N-hexyl-4-methoxy(11C)benzamide
CID 177422178
4-methoxy-N-nonylbenzamide
CID 3557385
4-methoxy-N-pentylbenzamide
CID 3113360
2-benzamidoethyl-dimethyl-octylazanium
CID 101426942
N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide
CID 44665422
4-methoxy-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide
CID 111128457
4-butoxy-N-hexadecylbenzamide
CID 4936106
N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]-4-methoxybenzamide
CID 111161547
4-butoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 7997659
N-hexyl-2-(4-methoxyphenyl)acetamide
CID 3649296
N-decyl-4-ethoxybenzamide
CID 4123784

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxybenzoyl)amino]ethyl-methyl-dioctylazanium iodide?
The IUPAC name of 2-[(4-methoxybenzoyl)amino]ethyl-methyl-dioctylazanium iodide (CID 71506107) is 2-[(4-methoxybenzoyl)amino]ethyl-methyl-dioctylazanium iodide.
What is the SMILES notation for 2-[(4-methoxybenzoyl)amino]ethyl-methyl-dioctylazanium iodide?
The canonical SMILES for 2-[(4-methoxybenzoyl)amino]ethyl-methyl-dioctylazanium iodide is CCCCCCCC[N+](C)(CCCCCCCC)CCNC(=O)c1ccc(OC)cc1.[I-].
What is the InChIKey of 2-[(4-methoxybenzoyl)amino]ethyl-methyl-dioctylazanium iodide?
The InChIKey is DPYBUXOQTKBNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O2.HI/c1-5-7-9-11-13-15-22-29(3,23-16-14-12-10-8-6-2)24-21-28-27(30)25-17-19-26(31-4)20-18-25;/h17-20H,5-16,21-24H2,1-4H3;1H.
What are the key properties of 2-[(4-methoxybenzoyl)amino]ethyl-methyl-dioctylazanium iodide?
2-[(4-methoxybenzoyl)amino]ethyl-methyl-dioctylazanium iodide has a molecular weight of 560.61 g/mol, XLogP of 3.60, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxybenzoyl)amino]ethyl-methyl-dioctylazanium iodide is sourced from PubChem (CID 71506107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).