[3-[4-(2-hydroxyhexoxy)anilino]-3-oxopropyl]-trimethylazanium

C18H31N2O3+ — CID 101214480

IUPAC[3-[4-(2-hydroxyhexoxy)anilino]-3-oxopropyl]-trimethylazanium
SMILESCCCCC(O)COc1ccc(NC(=O)CC[N+](C)(C)C)cc1
InChIInChI=1S/C18H30N2O3/c1-5-6-7-16(21)14-23-17-10-8-15(9-11-17)19-18(22)12-13-20(2,3)4/h8-11,16,21H,5-7,12-14H2,1-4H3/p+1
InChIKeyUDLXJOQHUSXQIU-UHFFFAOYSA-O
MW323.46 g/mol
LogP2.65
Rot. Bonds10

About [3-[4-(2-hydroxyhexoxy)anilino]-3-oxopropyl]-trimethylazanium

[3-[4-(2-hydroxyhexoxy)anilino]-3-oxopropyl]-trimethylazanium (PubChem CID 101214480) has the molecular formula C18H31N2O3+ and a molecular weight of 323.46 g/mol. Its IUPAC name is [3-[4-(2-hydroxyhexoxy)anilino]-3-oxopropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[4-(2-hydroxyhexoxy)anilino]-3-oxopropyl]-trimethylazanium
PubChem CID101214480
Molecular FormulaC18H31N2O3+
Molecular Weight323.46 g/mol
Exact Mass323.23
IUPAC Name[3-[4-(2-hydroxyhexoxy)anilino]-3-oxopropyl]-trimethylazanium
SMILESCCCCC(O)COc1ccc(NC(=O)CC[N+](C)(C)C)cc1
InChIInChI=1S/C18H30N2O3/c1-5-6-7-16(21)14-23-17-10-8-15(9-11-17)19-18(22)12-13-20(2,3)4/h8-11,16,21H,5-7,12-14H2,1-4H3/p+1
InChIKeyUDLXJOQHUSXQIU-UHFFFAOYSA-O
XLogP2.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium
CID 101121358
N-(4-butoxyphenyl)butanamide
CID 4939679
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
CID 14472928
N-(4-decoxyphenyl)butanamide
CID 143303175
4-(2-hydroxyhexoxy)benzaldehyde
CID 87847240
5-(4-butoxyanilino)-5-oxopentanoic acid
CID 4939768
N-[4-(2-hydroxy-3-phenoxypropoxy)phenyl]-3-methylsulfanylpropanamide
CID 10498811
(3-anilino-3-oxopropyl)-trimethylazanium
CID 173269381
[3-[4-[3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium
CID 175684911
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729
N,N'-bis(4-ethoxyphenyl)nonanediamide
CID 4507995
6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium
CID 175685561

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-hydroxyhexoxy)anilino]-3-oxopropyl]-trimethylazanium?
The IUPAC name of [3-[4-(2-hydroxyhexoxy)anilino]-3-oxopropyl]-trimethylazanium (CID 101214480) is [3-[4-(2-hydroxyhexoxy)anilino]-3-oxopropyl]-trimethylazanium.
What is the SMILES notation for [3-[4-(2-hydroxyhexoxy)anilino]-3-oxopropyl]-trimethylazanium?
The canonical SMILES for [3-[4-(2-hydroxyhexoxy)anilino]-3-oxopropyl]-trimethylazanium is CCCCC(O)COc1ccc(NC(=O)CC[N+](C)(C)C)cc1.
What is the InChIKey of [3-[4-(2-hydroxyhexoxy)anilino]-3-oxopropyl]-trimethylazanium?
The InChIKey is UDLXJOQHUSXQIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H30N2O3/c1-5-6-7-16(21)14-23-17-10-8-15(9-11-17)19-18(22)12-13-20(2,3)4/h8-11,16,21H,5-7,12-14H2,1-4H3/p+1.
What are the key properties of [3-[4-(2-hydroxyhexoxy)anilino]-3-oxopropyl]-trimethylazanium?
[3-[4-(2-hydroxyhexoxy)anilino]-3-oxopropyl]-trimethylazanium has a molecular weight of 323.46 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-hydroxyhexoxy)anilino]-3-oxopropyl]-trimethylazanium is sourced from PubChem (CID 101214480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).