ethyl-[[4-[[2-[(2-formylbenzoyl)-methylamino]ethyl-dimethylazaniumyl]methyl]phenyl]methyl]-dimethylazanium

C25H37N3O2+2 — CID 165403293

IUPACethyl-[[4-[[2-[(2-formylbenzoyl)-methylamino]ethyl-dimethylazaniumyl]methyl]phenyl]methyl]-dimethylazanium
SMILESCC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCN(C)C(=O)c2ccccc2C=O)cc1
InChIInChI=1S/C25H37N3O2/c1-7-27(3,4)18-21-12-14-22(15-13-21)19-28(5,6)17-16-26(2)25(30)24-11-9-8-10-23(24)20-29/h8-15,20H,7,16-19H2,1-6H3/q+2
InChIKeyPHDDGHPDDSKMPI-UHFFFAOYSA-N
MW411.59 g/mol
LogP3.44
Rot. Bonds10

About ethyl-[[4-[[2-[(2-formylbenzoyl)-methylamino]ethyl-dimethylazaniumyl]methyl]phenyl]methyl]-dimethylazanium

ethyl-[[4-[[2-[(2-formylbenzoyl)-methylamino]ethyl-dimethylazaniumyl]methyl]phenyl]methyl]-dimethylazanium (PubChem CID 165403293) has the molecular formula C25H37N3O2+2 and a molecular weight of 411.59 g/mol. Its IUPAC name is ethyl-[[4-[[2-[(2-formylbenzoyl)-methylamino]ethyl-dimethylazaniumyl]methyl]phenyl]methyl]-dimethylazanium.

Molecular Properties

Compound Nameethyl-[[4-[[2-[(2-formylbenzoyl)-methylamino]ethyl-dimethylazaniumyl]methyl]phenyl]methyl]-dimethylazanium
PubChem CID165403293
Molecular FormulaC25H37N3O2+2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Nameethyl-[[4-[[2-[(2-formylbenzoyl)-methylamino]ethyl-dimethylazaniumyl]methyl]phenyl]methyl]-dimethylazanium
SMILESCC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCN(C)C(=O)c2ccccc2C=O)cc1
InChIInChI=1S/C25H37N3O2/c1-7-27(3,4)18-21-12-14-22(15-13-21)19-28(5,6)17-16-26(2)25(30)24-11-9-8-10-23(24)20-29/h8-15,20H,7,16-19H2,1-6H3/q+2
InChIKeyPHDDGHPDDSKMPI-UHFFFAOYSA-N
XLogP3.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-formyl-N-heptyl-N-methylbenzamide
CID 144774360
N-[3-[benzyl(ethyl)amino]propyl]-2-formyl-N-methylbenzamide
CID 139304498
N-[2-[bis[(4-methoxyphenyl)methyl]amino]sulfanylethyl]-2-formyl-N-methylbenzamide
CID 134558768
N-(5,6-dihydroxyhexyl)-2-formyl-N-methylbenzamide
CID 130371515
ethoxy-[5-[(2-formylbenzoyl)-methylamino]pentyl]-oxophosphanium
CID 170966342
[(2-formylbenzoyl)-methylamino] thiohypofluorite
CID 155149630
2-formyl-N-[2-[2-(2-iodophosphanyloxyethoxy)ethoxy]ethyl]-N-methylbenzamide
CID 142462979
2-formyl-N-methyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
CID 153346628
N-[2-(7-bromo-2-chloroquinolin-3-yl)ethyl]-2-formyl-N-methylbenzamide;ethane
CID 155732148
(Z)-but-2-ene;N-(3-chloro-2-hydroxypropyl)-2-formyl-N-methylbenzamide;propane
CID 143985176
(4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide
CID 158276235
N,2-dimethyl-N-propylbenzamide;ethane
CID 142246396

Frequently Asked Questions

What is the IUPAC name of ethyl-[[4-[[2-[(2-formylbenzoyl)-methylamino]ethyl-dimethylazaniumyl]methyl]phenyl]methyl]-dimethylazanium?
The IUPAC name of ethyl-[[4-[[2-[(2-formylbenzoyl)-methylamino]ethyl-dimethylazaniumyl]methyl]phenyl]methyl]-dimethylazanium (CID 165403293) is ethyl-[[4-[[2-[(2-formylbenzoyl)-methylamino]ethyl-dimethylazaniumyl]methyl]phenyl]methyl]-dimethylazanium.
What is the SMILES notation for ethyl-[[4-[[2-[(2-formylbenzoyl)-methylamino]ethyl-dimethylazaniumyl]methyl]phenyl]methyl]-dimethylazanium?
The canonical SMILES for ethyl-[[4-[[2-[(2-formylbenzoyl)-methylamino]ethyl-dimethylazaniumyl]methyl]phenyl]methyl]-dimethylazanium is CC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCN(C)C(=O)c2ccccc2C=O)cc1.
What is the InChIKey of ethyl-[[4-[[2-[(2-formylbenzoyl)-methylamino]ethyl-dimethylazaniumyl]methyl]phenyl]methyl]-dimethylazanium?
The InChIKey is PHDDGHPDDSKMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-7-27(3,4)18-21-12-14-22(15-13-21)19-28(5,6)17-16-26(2)25(30)24-11-9-8-10-23(24)20-29/h8-15,20H,7,16-19H2,1-6H3/q+2.
What are the key properties of ethyl-[[4-[[2-[(2-formylbenzoyl)-methylamino]ethyl-dimethylazaniumyl]methyl]phenyl]methyl]-dimethylazanium?
ethyl-[[4-[[2-[(2-formylbenzoyl)-methylamino]ethyl-dimethylazaniumyl]methyl]phenyl]methyl]-dimethylazanium has a molecular weight of 411.59 g/mol, XLogP of 3.44, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[[4-[[2-[(2-formylbenzoyl)-methylamino]ethyl-dimethylazaniumyl]methyl]phenyl]methyl]-dimethylazanium is sourced from PubChem (CID 165403293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).