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

C16H30Cl3N3O5 — CID 11797829

IUPAC3-[2,3-bis(3-azaniumylpropoxy)-5-carboxyphenoxy]propylazanium trichloride
SMILES[Cl-].[Cl-].[Cl-].[NH3+]CCCOc1cc(C(=O)O)cc(OCCC[NH3+])c1OCCC[NH3+]
InChIInChI=1S/C16H27N3O5.3ClH/c17-4-1-7-22-13-10-12(16(20)21)11-14(23-8-2-5-18)15(13)24-9-3-6-19;;;/h10-11H,1-9,17-19H2,(H,20,21);3*1H
InChIKeyKKLYYBSWGAYFOV-UHFFFAOYSA-N
MW450.79 g/mol
LogP-10.57
Rot. Bonds13

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

3-[2,3-bis(3-azaniumylpropoxy)-5-carboxyphenoxy]propylazanium trichloride (PubChem CID 11797829) has the molecular formula C16H30Cl3N3O5 and a molecular weight of 450.79 g/mol. Its IUPAC name is 3-[2,3-bis(3-azaniumylpropoxy)-5-carboxyphenoxy]propylazanium trichloride.

Molecular Properties

Compound Name3-[2,3-bis(3-azaniumylpropoxy)-5-carboxyphenoxy]propylazanium trichloride
PubChem CID11797829
Molecular FormulaC16H30Cl3N3O5
Molecular Weight450.79 g/mol
Exact Mass449.13
IUPAC Name3-[2,3-bis(3-azaniumylpropoxy)-5-carboxyphenoxy]propylazanium trichloride
SMILES[Cl-].[Cl-].[Cl-].[NH3+]CCCOc1cc(C(=O)O)cc(OCCC[NH3+])c1OCCC[NH3+]
InChIInChI=1S/C16H27N3O5.3ClH/c17-4-1-7-22-13-10-12(16(20)21)11-14(23-8-2-5-18)15(13)24-9-3-6-19;;;/h10-11H,1-9,17-19H2,(H,20,21);3*1H
InChIKeyKKLYYBSWGAYFOV-UHFFFAOYSA-N
XLogP-10.57
TPSA147.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.79
LogP ≤ 5-10.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2,3-bis(3-azaniumylpropoxy)-5-methoxycarbonylphenoxy]propylazanium
CID 102410826
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
3,4,5-tris(tetradeca-11,13-dienoxy)benzoic acid
CID 86615119
3,4,5-tris(6-prop-2-enoyloxyhexoxy)benzoic acid
CID 90240498
3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)benzoic acid
CID 101023715
3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid
CID 132542510
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
3,5-diethoxy-4-(5-hydroxyheptoxy)benzoic acid
CID 134346098
3,4,5-tris(3-aminopropoxy)benzamide
CID 69015345
3,5-difluoro-4-(3-fluoropropoxy)benzoic acid
CID 81105938
2-butoxybenzene-1,3,5-tricarboxylic acid
CID 71032660

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis(3-azaniumylpropoxy)-5-carboxyphenoxy]propylazanium trichloride?
The IUPAC name of 3-[2,3-bis(3-azaniumylpropoxy)-5-carboxyphenoxy]propylazanium trichloride (CID 11797829) is 3-[2,3-bis(3-azaniumylpropoxy)-5-carboxyphenoxy]propylazanium trichloride.
What is the SMILES notation for 3-[2,3-bis(3-azaniumylpropoxy)-5-carboxyphenoxy]propylazanium trichloride?
The canonical SMILES for 3-[2,3-bis(3-azaniumylpropoxy)-5-carboxyphenoxy]propylazanium trichloride is [Cl-].[Cl-].[Cl-].[NH3+]CCCOc1cc(C(=O)O)cc(OCCC[NH3+])c1OCCC[NH3+].
What is the InChIKey of 3-[2,3-bis(3-azaniumylpropoxy)-5-carboxyphenoxy]propylazanium trichloride?
The InChIKey is KKLYYBSWGAYFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O5.3ClH/c17-4-1-7-22-13-10-12(16(20)21)11-14(23-8-2-5-18)15(13)24-9-3-6-19;;;/h10-11H,1-9,17-19H2,(H,20,21);3*1H.
What are the key properties of 3-[2,3-bis(3-azaniumylpropoxy)-5-carboxyphenoxy]propylazanium trichloride?
3-[2,3-bis(3-azaniumylpropoxy)-5-carboxyphenoxy]propylazanium trichloride has a molecular weight of 450.79 g/mol, XLogP of -10.57, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis(3-azaniumylpropoxy)-5-carboxyphenoxy]propylazanium trichloride is sourced from PubChem (CID 11797829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).