5-[4-[(2-amino-3-methylbutanoyl)oxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium

C27H41N2O3+ — CID 59582362

IUPAC5-[4-[(2-amino-3-methylbutanoyl)oxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium
SMILESCc1ccc(C(OC(=O)C(N)C(C)C)c2ccc(OCCCCC[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C27H41N2O3/c1-20(2)25(28)27(30)32-26(22-12-10-21(3)11-13-22)23-14-16-24(17-15-23)31-19-9-7-8-18-29(4,5)6/h10-17,20,25-26H,7-9,18-19,28H2,1-6H3/q+1
InChIKeyLBGNRDUXGIROED-UHFFFAOYSA-N
MW441.64 g/mol
LogP4.87
Rot. Bonds12

About 5-[4-[(2-amino-3-methylbutanoyl)oxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium

5-[4-[(2-amino-3-methylbutanoyl)oxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium (PubChem CID 59582362) has the molecular formula C27H41N2O3+ and a molecular weight of 441.64 g/mol. Its IUPAC name is 5-[4-[(2-amino-3-methylbutanoyl)oxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium.

Molecular Properties

Compound Name5-[4-[(2-amino-3-methylbutanoyl)oxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium
PubChem CID59582362
Molecular FormulaC27H41N2O3+
Molecular Weight441.64 g/mol
Exact Mass441.31
IUPAC Name5-[4-[(2-amino-3-methylbutanoyl)oxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium
SMILESCc1ccc(C(OC(=O)C(N)C(C)C)c2ccc(OCCCCC[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C27H41N2O3/c1-20(2)25(28)27(30)32-26(22-12-10-21(3)11-13-22)23-14-16-24(17-15-23)31-19-9-7-8-18-29(4,5)6/h10-17,20,25-26H,7-9,18-19,28H2,1-6H3/q+1
InChIKeyLBGNRDUXGIROED-UHFFFAOYSA-N
XLogP4.87
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 54.87
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-aminopropanoyloxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium
CID 59582322
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
4-[4-(4-propan-2-ylphenyl)phenoxy]butyl 3-hydroxybutanoate
CID 143948784
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
11-(4-ethenylphenoxy)undecyl-trimethylazanium
CID 169121754
O-[(Z,4S)-9-(4-methylphenoxy)-4-propan-2-ylnon-2-en-2-yl]hydroxylamine
CID 174312953
trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium
CID 100928336
CID 163902651
CID 163902651

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-amino-3-methylbutanoyl)oxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium?
The IUPAC name of 5-[4-[(2-amino-3-methylbutanoyl)oxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium (CID 59582362) is 5-[4-[(2-amino-3-methylbutanoyl)oxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium.
What is the SMILES notation for 5-[4-[(2-amino-3-methylbutanoyl)oxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium?
The canonical SMILES for 5-[4-[(2-amino-3-methylbutanoyl)oxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium is Cc1ccc(C(OC(=O)C(N)C(C)C)c2ccc(OCCCCC[N+](C)(C)C)cc2)cc1.
What is the InChIKey of 5-[4-[(2-amino-3-methylbutanoyl)oxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium?
The InChIKey is LBGNRDUXGIROED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N2O3/c1-20(2)25(28)27(30)32-26(22-12-10-21(3)11-13-22)23-14-16-24(17-15-23)31-19-9-7-8-18-29(4,5)6/h10-17,20,25-26H,7-9,18-19,28H2,1-6H3/q+1.
What are the key properties of 5-[4-[(2-amino-3-methylbutanoyl)oxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium?
5-[4-[(2-amino-3-methylbutanoyl)oxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium has a molecular weight of 441.64 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-amino-3-methylbutanoyl)oxy-(4-methylphenyl)methyl]phenoxy]pentyl-trimethylazanium is sourced from PubChem (CID 59582362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).