diaminomethylidene-[3-(4-hydroxybenzoyl)oxypropyl]azanium chloride

C11H16ClN3O3 — CID 29708

IUPACdiaminomethylidene-[3-(4-hydroxybenzoyl)oxypropyl]azanium chloride
SMILESNC(N)=[NH+]CCCOC(=O)c1ccc(O)cc1.[Cl-]
InChIInChI=1S/C11H15N3O3.ClH/c12-11(13)14-6-1-7-17-10(16)8-2-4-9(15)5-3-8;/h2-5,15H,1,6-7H2,(H4,12,13,14);1H
InChIKeyLMMNTUSVWNNKES-UHFFFAOYSA-N
MW273.72 g/mol
LogP-4.70
Rot. Bonds5

About diaminomethylidene-[3-(4-hydroxybenzoyl)oxypropyl]azanium chloride

diaminomethylidene-[3-(4-hydroxybenzoyl)oxypropyl]azanium chloride (PubChem CID 29708) has the molecular formula C11H16ClN3O3 and a molecular weight of 273.72 g/mol. Its IUPAC name is diaminomethylidene-[3-(4-hydroxybenzoyl)oxypropyl]azanium chloride.

Molecular Properties

Compound Namediaminomethylidene-[3-(4-hydroxybenzoyl)oxypropyl]azanium chloride
PubChem CID29708
Molecular FormulaC11H16ClN3O3
Molecular Weight273.72 g/mol
Exact Mass273.09
IUPAC Namediaminomethylidene-[3-(4-hydroxybenzoyl)oxypropyl]azanium chloride
SMILESNC(N)=[NH+]CCCOC(=O)c1ccc(O)cc1.[Cl-]
InChIInChI=1S/C11H15N3O3.ClH/c12-11(13)14-6-1-7-17-10(16)8-2-4-9(15)5-3-8;/h2-5,15H,1,6-7H2,(H4,12,13,14);1H
InChIKeyLMMNTUSVWNNKES-UHFFFAOYSA-N
XLogP-4.70
TPSA112.54 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 5-4.70
H-Bond Donors ≤ 54
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'}

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Related Compounds

6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
propyl 4-hydroxybenzoate
CID 66683808
butane;docosyl 4-hydroxybenzoate
CID 175271638
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325
butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 118197225
copper;methyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 159081136
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 158057497
butyl 4-hydroxybenzoate;2-hydroxybenzamide
CID 67614502

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[3-(4-hydroxybenzoyl)oxypropyl]azanium chloride?
The IUPAC name of diaminomethylidene-[3-(4-hydroxybenzoyl)oxypropyl]azanium chloride (CID 29708) is diaminomethylidene-[3-(4-hydroxybenzoyl)oxypropyl]azanium chloride.
What is the SMILES notation for diaminomethylidene-[3-(4-hydroxybenzoyl)oxypropyl]azanium chloride?
The canonical SMILES for diaminomethylidene-[3-(4-hydroxybenzoyl)oxypropyl]azanium chloride is NC(N)=[NH+]CCCOC(=O)c1ccc(O)cc1.[Cl-].
What is the InChIKey of diaminomethylidene-[3-(4-hydroxybenzoyl)oxypropyl]azanium chloride?
The InChIKey is LMMNTUSVWNNKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3.ClH/c12-11(13)14-6-1-7-17-10(16)8-2-4-9(15)5-3-8;/h2-5,15H,1,6-7H2,(H4,12,13,14);1H.
What are the key properties of diaminomethylidene-[3-(4-hydroxybenzoyl)oxypropyl]azanium chloride?
diaminomethylidene-[3-(4-hydroxybenzoyl)oxypropyl]azanium chloride has a molecular weight of 273.72 g/mol, XLogP of -4.70, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[3-(4-hydroxybenzoyl)oxypropyl]azanium chloride is sourced from PubChem (CID 29708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).