(1-cyclohexyl-1-hydroxypropan-2-yl)-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium chloride

C19H32ClN5O3 — CID 110183452

IUPAC(1-cyclohexyl-1-hydroxypropan-2-yl)-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium chloride
SMILESCC([NH2+]CCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(O)C1CCCCC1.[Cl-]
InChIInChI=1S/C19H31N5O3.ClH/c1-13(16(25)14-8-5-4-6-9-14)20-10-7-11-24-12-21-17-15(24)18(26)23(3)19(27)22(17)2;/h12-14,16,20,25H,4-11H2,1-3H3;1H
InChIKeyMVUAQYPRKYPECM-UHFFFAOYSA-N
MW413.95 g/mol
LogP-3.28
Rot. Bonds7

About (1-cyclohexyl-1-hydroxypropan-2-yl)-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium chloride

(1-cyclohexyl-1-hydroxypropan-2-yl)-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium chloride (PubChem CID 110183452) has the molecular formula C19H32ClN5O3 and a molecular weight of 413.95 g/mol. Its IUPAC name is (1-cyclohexyl-1-hydroxypropan-2-yl)-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium chloride.

Molecular Properties

Compound Name(1-cyclohexyl-1-hydroxypropan-2-yl)-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium chloride
PubChem CID110183452
Molecular FormulaC19H32ClN5O3
Molecular Weight413.95 g/mol
Exact Mass413.22
IUPAC Name(1-cyclohexyl-1-hydroxypropan-2-yl)-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium chloride
SMILESCC([NH2+]CCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(O)C1CCCCC1.[Cl-]
InChIInChI=1S/C19H31N5O3.ClH/c1-13(16(25)14-8-5-4-6-9-14)20-10-7-11-24-12-21-17-15(24)18(26)23(3)19(27)22(17)2;/h12-14,16,20,25H,4-11H2,1-3H3;1H
InChIKeyMVUAQYPRKYPECM-UHFFFAOYSA-N
XLogP-3.28
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 5-3.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1-cyclohexyl-1-hydroxypropan-2-yl)-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl-[1-(4-hydroxyphenyl)propan-2-yl]azanium chloride
CID 110175147
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
[2-(cyclohexylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4240792
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
1,3-dimethyl-7-[3-(1-propylpiperidin-1-ium-1-yl)propyl]purine-2,6-dione bromide
CID 110175977
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride
CID 110174112
7-[3-[[3-(3-cyclohexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 70605850

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyl-1-hydroxypropan-2-yl)-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium chloride?
The IUPAC name of (1-cyclohexyl-1-hydroxypropan-2-yl)-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium chloride (CID 110183452) is (1-cyclohexyl-1-hydroxypropan-2-yl)-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium chloride.
What is the SMILES notation for (1-cyclohexyl-1-hydroxypropan-2-yl)-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium chloride?
The canonical SMILES for (1-cyclohexyl-1-hydroxypropan-2-yl)-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium chloride is CC([NH2+]CCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(O)C1CCCCC1.[Cl-].
What is the InChIKey of (1-cyclohexyl-1-hydroxypropan-2-yl)-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium chloride?
The InChIKey is MVUAQYPRKYPECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3.ClH/c1-13(16(25)14-8-5-4-6-9-14)20-10-7-11-24-12-21-17-15(24)18(26)23(3)19(27)22(17)2;/h12-14,16,20,25H,4-11H2,1-3H3;1H.
What are the key properties of (1-cyclohexyl-1-hydroxypropan-2-yl)-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium chloride?
(1-cyclohexyl-1-hydroxypropan-2-yl)-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium chloride has a molecular weight of 413.95 g/mol, XLogP of -3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-1-hydroxypropan-2-yl)-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]azanium chloride is sourced from PubChem (CID 110183452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).