5-[4-[2-aminopropanoyloxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium

C25H37N2O3+ — CID 59582322

IUPAC5-[4-[2-aminopropanoyloxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium
SMILESCc1ccc(C(OC(=O)C(C)N)c2ccc(OCCCCC[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C25H37N2O3/c1-19-9-11-21(12-10-19)24(30-25(28)20(2)26)22-13-15-23(16-14-22)29-18-8-6-7-17-27(3,4)5/h9-16,20,24H,6-8,17-18,26H2,1-5H3/q+1
InChIKeyPIKHFJDPDVDPHI-UHFFFAOYSA-N
MW413.58 g/mol
LogP4.23
Rot. Bonds11

About 5-[4-[2-aminopropanoyloxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium

5-[4-[2-aminopropanoyloxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium (PubChem CID 59582322) has the molecular formula C25H37N2O3+ and a molecular weight of 413.58 g/mol. Its IUPAC name is 5-[4-[2-aminopropanoyloxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium.

Molecular Properties

Compound Name5-[4-[2-aminopropanoyloxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium
PubChem CID59582322
Molecular FormulaC25H37N2O3+
Molecular Weight413.58 g/mol
Exact Mass413.28
IUPAC Name5-[4-[2-aminopropanoyloxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium
SMILESCc1ccc(C(OC(=O)C(C)N)c2ccc(OCCCCC[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C25H37N2O3/c1-19-9-11-21(12-10-19)24(30-25(28)20(2)26)22-13-15-23(16-14-22)29-18-8-6-7-17-27(3,4)5/h9-16,20,24H,6-8,17-18,26H2,1-5H3/q+1
InChIKeyPIKHFJDPDVDPHI-UHFFFAOYSA-N
XLogP4.23
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 54.23
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

5-[4-[(2-amino-3-methylbutanoyl)oxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium
CID 59582362
5-[4-[methoxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium
CID 59582366
5-[4-[chloro-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium
CID 11498304
ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate
CID 54086655
(4-butoxyphenyl)-(4-methylphenyl)methanamine
CID 105092574
4-(4-acetylphenoxy)butyl-trimethylazanium bromide
CID 71336135
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium
CID 100928336
[(2S)-1,1-bis(4-methylphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463848
2-amino-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 54869918
4-[4-[2-[(2-amino-4-methylpentanoyl)amino]propanoyloxymethyl]phenoxy]butyl-trimethylazanium
CID 70823713
11-(4-methylphenoxy)undecan-1-ol
CID 67541960

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-aminopropanoyloxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium?
The IUPAC name of 5-[4-[2-aminopropanoyloxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium (CID 59582322) is 5-[4-[2-aminopropanoyloxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium.
What is the SMILES notation for 5-[4-[2-aminopropanoyloxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium?
The canonical SMILES for 5-[4-[2-aminopropanoyloxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium is Cc1ccc(C(OC(=O)C(C)N)c2ccc(OCCCCC[N+](C)(C)C)cc2)cc1.
What is the InChIKey of 5-[4-[2-aminopropanoyloxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium?
The InChIKey is PIKHFJDPDVDPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N2O3/c1-19-9-11-21(12-10-19)24(30-25(28)20(2)26)22-13-15-23(16-14-22)29-18-8-6-7-17-27(3,4)5/h9-16,20,24H,6-8,17-18,26H2,1-5H3/q+1.
What are the key properties of 5-[4-[2-aminopropanoyloxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium?
5-[4-[2-aminopropanoyloxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium has a molecular weight of 413.58 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-aminopropanoyloxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium is sourced from PubChem (CID 59582322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).