3-[2,3-bis(3-azaniumylpropoxy)-5-methoxycarbonylphenoxy]propylazanium

C17H32N3O5+3 — CID 102410826

IUPAC3-[2,3-bis(3-azaniumylpropoxy)-5-methoxycarbonylphenoxy]propylazanium
SMILESCOC(=O)c1cc(OCCC[NH3+])c(OCCC[NH3+])c(OCCC[NH3+])c1
InChIInChI=1S/C17H29N3O5/c1-22-17(21)13-11-14(23-8-2-5-18)16(25-10-4-7-20)15(12-13)24-9-3-6-19/h11-12H,2-10,18-20H2,1H3/p+3
InChIKeyJIBPLBNTIJIYIC-UHFFFAOYSA-Q
MW358.46 g/mol
LogP-1.49
Rot. Bonds13

About 3-[2,3-bis(3-azaniumylpropoxy)-5-methoxycarbonylphenoxy]propylazanium

3-[2,3-bis(3-azaniumylpropoxy)-5-methoxycarbonylphenoxy]propylazanium (PubChem CID 102410826) has the molecular formula C17H32N3O5+3 and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-[2,3-bis(3-azaniumylpropoxy)-5-methoxycarbonylphenoxy]propylazanium.

Molecular Properties

Compound Name3-[2,3-bis(3-azaniumylpropoxy)-5-methoxycarbonylphenoxy]propylazanium
PubChem CID102410826
Molecular FormulaC17H32N3O5+3
Molecular Weight358.46 g/mol
Exact Mass358.23
IUPAC Name3-[2,3-bis(3-azaniumylpropoxy)-5-methoxycarbonylphenoxy]propylazanium
SMILESCOC(=O)c1cc(OCCC[NH3+])c(OCCC[NH3+])c(OCCC[NH3+])c1
InChIInChI=1S/C17H29N3O5/c1-22-17(21)13-11-14(23-8-2-5-18)16(25-10-4-7-20)15(12-13)24-9-3-6-19/h11-12H,2-10,18-20H2,1H3/p+3
InChIKeyJIBPLBNTIJIYIC-UHFFFAOYSA-Q
XLogP-1.49
TPSA136.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,4,5-tripropoxybenzoate
CID 19820325
3-[2,3-bis(3-azaniumylpropoxy)-5-carboxyphenoxy]propylazanium trichloride
CID 11797829
methyl 4-(2-hydroxyethoxy)-3,5-dimethoxybenzoate
CID 122501384
methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate
CID 101495125
methyl 3,5-bis[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]-4-[[3,4,5-tris[[3,4,5-tris[2-(2-methoxyethoxy)ethoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102291539
methyl 3,4,5-tris[3-(pent-4-ynoylamino)propoxy]benzoate
CID 71653530
methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate
CID 89142847
methyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 122449041
methyl 4-butoxy-3,5-difluorobenzoate
CID 118685930
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
5-(chloromethyl)-1,2,3-trihexoxybenzene;methane;methyl 3,5-dihexoxy-4-hexylbenzoate;hydrate
CID 161315231
methyl 4-(2-cyclopentylethoxy)-3,5-dimethoxybenzoate
CID 10447980

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis(3-azaniumylpropoxy)-5-methoxycarbonylphenoxy]propylazanium?
The IUPAC name of 3-[2,3-bis(3-azaniumylpropoxy)-5-methoxycarbonylphenoxy]propylazanium (CID 102410826) is 3-[2,3-bis(3-azaniumylpropoxy)-5-methoxycarbonylphenoxy]propylazanium.
What is the SMILES notation for 3-[2,3-bis(3-azaniumylpropoxy)-5-methoxycarbonylphenoxy]propylazanium?
The canonical SMILES for 3-[2,3-bis(3-azaniumylpropoxy)-5-methoxycarbonylphenoxy]propylazanium is COC(=O)c1cc(OCCC[NH3+])c(OCCC[NH3+])c(OCCC[NH3+])c1.
What is the InChIKey of 3-[2,3-bis(3-azaniumylpropoxy)-5-methoxycarbonylphenoxy]propylazanium?
The InChIKey is JIBPLBNTIJIYIC-UHFFFAOYSA-Q. The full InChI is InChI=1S/C17H29N3O5/c1-22-17(21)13-11-14(23-8-2-5-18)16(25-10-4-7-20)15(12-13)24-9-3-6-19/h11-12H,2-10,18-20H2,1H3/p+3.
What are the key properties of 3-[2,3-bis(3-azaniumylpropoxy)-5-methoxycarbonylphenoxy]propylazanium?
3-[2,3-bis(3-azaniumylpropoxy)-5-methoxycarbonylphenoxy]propylazanium has a molecular weight of 358.46 g/mol, XLogP of -1.49, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis(3-azaniumylpropoxy)-5-methoxycarbonylphenoxy]propylazanium is sourced from PubChem (CID 102410826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).