7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione

C24H42N5O3+ — CID 78373474

IUPAC7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCCCCCCCCCCCC[N+]1=C(CN2CCOCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C24H42N5O3/c1-4-5-6-7-8-9-10-11-12-13-14-29-20(19-28-15-17-32-18-16-28)25-22-21(29)23(30)27(3)24(31)26(22)2/h21H,4-19H2,1-3H3/q+1
InChIKeyFVORXMCMIFMLGV-UHFFFAOYSA-N
MW448.63 g/mol
LogP2.95
Rot. Bonds13

About 7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione

7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 78373474) has the molecular formula C24H42N5O3+ and a molecular weight of 448.63 g/mol. Its IUPAC name is 7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
PubChem CID78373474
Molecular FormulaC24H42N5O3+
Molecular Weight448.63 g/mol
Exact Mass448.33
IUPAC Name7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCCCCCCCCCCCC[N+]1=C(CN2CCOCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C24H42N5O3/c1-4-5-6-7-8-9-10-11-12-13-14-29-20(19-28-15-17-32-18-16-28)25-22-21(29)23(30)27(3)24(31)26(22)2/h21H,4-19H2,1-3H3/q+1
InChIKeyFVORXMCMIFMLGV-UHFFFAOYSA-N
XLogP2.95
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-pentyl-5H-purin-7-ium-2,6-dione
CID 78379086
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-propyl-5H-purin-7-ium-2,6-dione
CID 74770872
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78202843
7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74483300
8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 75689041
1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78295938
7-butyl-8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74738704
8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78296192
2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74549143
7-(2-methoxyethyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78203388
7-(2-hydroxy-3-morpholin-4-ylpropyl)-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608955
1,3-dimethyl-7-(2-methylpropyl)-8-[(4-phenylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 78346148

Frequently Asked Questions

What is the IUPAC name of 7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione (CID 78373474) is 7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione is CCCCCCCCCCCC[N+]1=C(CN2CCOCC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is FVORXMCMIFMLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N5O3/c1-4-5-6-7-8-9-10-11-12-13-14-29-20(19-28-15-17-32-18-16-28)25-22-21(29)23(30)27(3)24(31)26(22)2/h21H,4-19H2,1-3H3/q+1.
What are the key properties of 7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione?
7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 448.63 g/mol, XLogP of 2.95, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78373474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).