2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium

C17H37N3O4+2 — CID 89422124

IUPAC2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)CCC(N)CCC(=O)OCC[N+](C)(C)C
InChIInChI=1S/C17H37N3O4/c1-19(2,3)11-13-23-16(21)9-7-15(18)8-10-17(22)24-14-12-20(4,5)6/h15H,7-14,18H2,1-6H3/q+2
InChIKeyNPZSPCKHGHEKIN-UHFFFAOYSA-N
MW347.50 g/mol
LogP0.37
Rot. Bonds12

About 2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium

2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium (PubChem CID 89422124) has the molecular formula C17H37N3O4+2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium
PubChem CID89422124
Molecular FormulaC17H37N3O4+2
Molecular Weight347.50 g/mol
Exact Mass347.28
IUPAC Name2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)CCC(N)CCC(=O)OCC[N+](C)(C)C
InChIInChI=1S/C17H37N3O4/c1-19(2,3)11-13-23-16(21)9-7-15(18)8-10-17(22)24-14-12-20(4,5)6/h15H,7-14,18H2,1-6H3/q+2
InChIKeyNPZSPCKHGHEKIN-UHFFFAOYSA-N
XLogP0.37
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium
CID 168758094
trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride
CID 133112697
2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride
CID 3028000
2-(4-chlorobutanoyloxy)ethyl-trimethylazanium
CID 90374821
2-[(4S)-4-amino-4-carboxybutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium
CID 170721404
butyl 4,6-diaminohexanoate
CID 87271987
11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate
CID 154704683
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202
2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium
CID 175886232
4-amino-7-ethoxy-7-oxoheptanoic acid
CID 87355046
dimethyl-bis[2-(4,8,12-trimethyltridecanoyloxy)ethyl]azanium
CID 58133426

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium (CID 89422124) is 2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOC(=O)CCC(N)CCC(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium?
The InChIKey is NPZSPCKHGHEKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3O4/c1-19(2,3)11-13-23-16(21)9-7-15(18)8-10-17(22)24-14-12-20(4,5)6/h15H,7-14,18H2,1-6H3/q+2.
What are the key properties of 2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium?
2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium has a molecular weight of 347.50 g/mol, XLogP of 0.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 89422124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).