[dimethylamino-[3-(4-ethoxycarbonylphenoxy)propyl-propylamino]methylidene]-dimethylazanium

C20H34N3O3+ — CID 165157687

IUPAC[dimethylamino-[3-(4-ethoxycarbonylphenoxy)propyl-propylamino]methylidene]-dimethylazanium
SMILESCCCN(CCCOc1ccc(C(=O)OCC)cc1)C(N(C)C)=[N+](C)C
InChIInChI=1S/C20H34N3O3/c1-7-14-23(20(21(3)4)22(5)6)15-9-16-26-18-12-10-17(11-13-18)19(24)25-8-2/h10-13H,7-9,14-16H2,1-6H3/q+1
InChIKeyLRORQMLBHGXKSX-UHFFFAOYSA-N
MW364.51 g/mol
LogP2.53
Rot. Bonds9

About [dimethylamino-[3-(4-ethoxycarbonylphenoxy)propyl-propylamino]methylidene]-dimethylazanium

[dimethylamino-[3-(4-ethoxycarbonylphenoxy)propyl-propylamino]methylidene]-dimethylazanium (PubChem CID 165157687) has the molecular formula C20H34N3O3+ and a molecular weight of 364.51 g/mol. Its IUPAC name is [dimethylamino-[3-(4-ethoxycarbonylphenoxy)propyl-propylamino]methylidene]-dimethylazanium.

Molecular Properties

Compound Name[dimethylamino-[3-(4-ethoxycarbonylphenoxy)propyl-propylamino]methylidene]-dimethylazanium
PubChem CID165157687
Molecular FormulaC20H34N3O3+
Molecular Weight364.51 g/mol
Exact Mass364.26
IUPAC Name[dimethylamino-[3-(4-ethoxycarbonylphenoxy)propyl-propylamino]methylidene]-dimethylazanium
SMILESCCCN(CCCOc1ccc(C(=O)OCC)cc1)C(N(C)C)=[N+](C)C
InChIInChI=1S/C20H34N3O3/c1-7-14-23(20(21(3)4)22(5)6)15-9-16-26-18-12-10-17(11-13-18)19(24)25-8-2/h10-13H,7-9,14-16H2,1-6H3/q+1
InChIKeyLRORQMLBHGXKSX-UHFFFAOYSA-N
XLogP2.53
TPSA45.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-[bis(dimethylamino)methylideneamino]propoxy]benzoate
CID 165157662
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
ethyl 4-(3-fluoropropoxy)benzoate
CID 81106633
ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate
CID 55648671
propyl 4-butoxybenzoate
CID 43389566
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743
ethyl 4-[3-(2-methoxyethoxy)propoxy]benzoate
CID 103408920
6-(4-ethoxycarbonylphenoxy)hexylboronic acid
CID 71507401

Frequently Asked Questions

What is the IUPAC name of [dimethylamino-[3-(4-ethoxycarbonylphenoxy)propyl-propylamino]methylidene]-dimethylazanium?
The IUPAC name of [dimethylamino-[3-(4-ethoxycarbonylphenoxy)propyl-propylamino]methylidene]-dimethylazanium (CID 165157687) is [dimethylamino-[3-(4-ethoxycarbonylphenoxy)propyl-propylamino]methylidene]-dimethylazanium.
What is the SMILES notation for [dimethylamino-[3-(4-ethoxycarbonylphenoxy)propyl-propylamino]methylidene]-dimethylazanium?
The canonical SMILES for [dimethylamino-[3-(4-ethoxycarbonylphenoxy)propyl-propylamino]methylidene]-dimethylazanium is CCCN(CCCOc1ccc(C(=O)OCC)cc1)C(N(C)C)=[N+](C)C.
What is the InChIKey of [dimethylamino-[3-(4-ethoxycarbonylphenoxy)propyl-propylamino]methylidene]-dimethylazanium?
The InChIKey is LRORQMLBHGXKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N3O3/c1-7-14-23(20(21(3)4)22(5)6)15-9-16-26-18-12-10-17(11-13-18)19(24)25-8-2/h10-13H,7-9,14-16H2,1-6H3/q+1.
What are the key properties of [dimethylamino-[3-(4-ethoxycarbonylphenoxy)propyl-propylamino]methylidene]-dimethylazanium?
[dimethylamino-[3-(4-ethoxycarbonylphenoxy)propyl-propylamino]methylidene]-dimethylazanium has a molecular weight of 364.51 g/mol, XLogP of 2.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylamino-[3-(4-ethoxycarbonylphenoxy)propyl-propylamino]methylidene]-dimethylazanium is sourced from PubChem (CID 165157687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).