3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(4-hydroxy-4-phenylbutan-2-yl)-bis(prop-2-enyl)azanium bromide

C26H36BrN5O3 — CID 110176278

IUPAC3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(4-hydroxy-4-phenylbutan-2-yl)-bis(prop-2-enyl)azanium bromide
SMILESC=CC[N+](CC=C)(CCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(C)CC(O)c1ccccc1.[Br-]
InChIInChI=1S/C26H36N5O3.BrH/c1-6-15-31(16-7-2,20(3)18-22(32)21-12-9-8-10-13-21)17-11-14-30-19-27-24-23(30)25(33)29(5)26(34)28(24)4;/h6-10,12-13,19-20,22,32H,1-2,11,14-18H2,3-5H3;1H/q+1;/p-1
InChIKeyFJEQZMZNFBINIH-UHFFFAOYSA-M
MW546.51 g/mol
LogP-0.47
Rot. Bonds12

About 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(4-hydroxy-4-phenylbutan-2-yl)-bis(prop-2-enyl)azanium bromide

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(4-hydroxy-4-phenylbutan-2-yl)-bis(prop-2-enyl)azanium bromide (PubChem CID 110176278) has the molecular formula C26H36BrN5O3 and a molecular weight of 546.51 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(4-hydroxy-4-phenylbutan-2-yl)-bis(prop-2-enyl)azanium bromide.

Molecular Properties

Compound Name3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(4-hydroxy-4-phenylbutan-2-yl)-bis(prop-2-enyl)azanium bromide
PubChem CID110176278
Molecular FormulaC26H36BrN5O3
Molecular Weight546.51 g/mol
Exact Mass545.20
IUPAC Name3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(4-hydroxy-4-phenylbutan-2-yl)-bis(prop-2-enyl)azanium bromide
SMILESC=CC[N+](CC=C)(CCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(C)CC(O)c1ccccc1.[Br-]
InChIInChI=1S/C26H36N5O3.BrH/c1-6-15-31(16-7-2,20(3)18-22(32)21-12-9-8-10-13-21)17-11-14-30-19-27-24-23(30)25(33)29(5)26(34)28(24)4;/h6-10,12-13,19-20,22,32H,1-2,11,14-18H2,3-5H3;1H/q+1;/p-1
InChIKeyFJEQZMZNFBINIH-UHFFFAOYSA-M
XLogP-0.47
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride
CID 110174112
benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium
CID 110175962
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide
CID 51190399
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
CID 10434822
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-hydroxy-2-phenylpropanoate
CID 110180937
7-[3-[benzyl(prop-2-enyl)amino]butyl]-1,3-dimethylpurine-2,6-dione
CID 110175756
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175748
7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid
CID 110183027

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(4-hydroxy-4-phenylbutan-2-yl)-bis(prop-2-enyl)azanium bromide?
The IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(4-hydroxy-4-phenylbutan-2-yl)-bis(prop-2-enyl)azanium bromide (CID 110176278) is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(4-hydroxy-4-phenylbutan-2-yl)-bis(prop-2-enyl)azanium bromide.
What is the SMILES notation for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(4-hydroxy-4-phenylbutan-2-yl)-bis(prop-2-enyl)azanium bromide?
The canonical SMILES for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(4-hydroxy-4-phenylbutan-2-yl)-bis(prop-2-enyl)azanium bromide is C=CC[N+](CC=C)(CCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(C)CC(O)c1ccccc1.[Br-].
What is the InChIKey of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(4-hydroxy-4-phenylbutan-2-yl)-bis(prop-2-enyl)azanium bromide?
The InChIKey is FJEQZMZNFBINIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H36N5O3.BrH/c1-6-15-31(16-7-2,20(3)18-22(32)21-12-9-8-10-13-21)17-11-14-30-19-27-24-23(30)25(33)29(5)26(34)28(24)4;/h6-10,12-13,19-20,22,32H,1-2,11,14-18H2,3-5H3;1H/q+1;/p-1.
What are the key properties of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(4-hydroxy-4-phenylbutan-2-yl)-bis(prop-2-enyl)azanium bromide?
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(4-hydroxy-4-phenylbutan-2-yl)-bis(prop-2-enyl)azanium bromide has a molecular weight of 546.51 g/mol, XLogP of -0.47, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl-(4-hydroxy-4-phenylbutan-2-yl)-bis(prop-2-enyl)azanium bromide is sourced from PubChem (CID 110176278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).