2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium

C26H37N2O3+ — CID 163438936

IUPAC2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)CCOC(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H36N2O3/c1-4-5-6-7-8-12-19-28(2,3)20-21-31-26(30)27-24-17-15-23(16-18-24)25(29)22-13-10-9-11-14-22/h9-11,13-18H,4-8,12,19-21H2,1-3H3/p+1
InChIKeyUIOKYZOSHWISFO-UHFFFAOYSA-O
MW425.59 g/mol
LogP5.90
Rot. Bonds13

About 2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium

2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium (PubChem CID 163438936) has the molecular formula C26H37N2O3+ and a molecular weight of 425.59 g/mol. Its IUPAC name is 2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium.

Molecular Properties

Compound Name2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium
PubChem CID163438936
Molecular FormulaC26H37N2O3+
Molecular Weight425.59 g/mol
Exact Mass425.28
IUPAC Name2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)CCOC(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H36N2O3/c1-4-5-6-7-8-12-19-28(2,3)20-21-31-26(30)27-24-17-15-23(16-18-24)25(29)22-13-10-9-11-14-22/h9-11,13-18H,4-8,12,19-21H2,1-3H3/p+1
InChIKeyUIOKYZOSHWISFO-UHFFFAOYSA-O
XLogP5.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 55.90
H-Bond Donors ≤ 51
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

3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
CID 154729646
dodecyl N-phenylcarbamate
CID 521818
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
(4-benzoylphenyl)methyl-dimethyl-octadecylazanium
CID 102045081
2-[4-(butylamino)benzoyl]oxyethyl-dimethyl-pentylazanium
CID 10472091
undecyl N-(4-phenyldiazenylphenyl)carbamate
CID 523158
2-benzamidoethyl-dimethyl-octylazanium
CID 101426942
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
N-(4-benzamidophenyl)-4-butoxybenzamide
CID 17235408
3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium
CID 59746989
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium?
The IUPAC name of 2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium (CID 163438936) is 2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium.
What is the SMILES notation for 2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium?
The canonical SMILES for 2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium is CCCCCCCC[N+](C)(C)CCOC(=O)Nc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium?
The InChIKey is UIOKYZOSHWISFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H36N2O3/c1-4-5-6-7-8-12-19-28(2,3)20-21-31-26(30)27-24-17-15-23(16-18-24)25(29)22-13-10-9-11-14-22/h9-11,13-18H,4-8,12,19-21H2,1-3H3/p+1.
What are the key properties of 2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium?
2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium has a molecular weight of 425.59 g/mol, XLogP of 5.90, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium is sourced from PubChem (CID 163438936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).