1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione

C23H40N5O2+ — CID 73283410

IUPAC1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione
SMILESCCCCCCCCC[N+]1=C(CN2CCCCC2C)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C23H40N5O2/c1-5-6-7-8-9-10-12-16-28-19(17-27-15-13-11-14-18(27)2)24-21-20(28)22(29)26(4)23(30)25(21)3/h18,20H,5-17H2,1-4H3/q+1
InChIKeyFKPWQAMNJZQNSE-UHFFFAOYSA-N
MW418.61 g/mol
LogP3.33
Rot. Bonds10

About 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione

1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione (PubChem CID 73283410) has the molecular formula C23H40N5O2+ and a molecular weight of 418.61 g/mol. Its IUPAC name is 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione
PubChem CID73283410
Molecular FormulaC23H40N5O2+
Molecular Weight418.61 g/mol
Exact Mass418.32
IUPAC Name1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione
SMILESCCCCCCCCC[N+]1=C(CN2CCCCC2C)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C23H40N5O2/c1-5-6-7-8-9-10-12-16-28-19(17-27-15-13-11-14-18(27)2)24-21-20(28)22(29)26(4)23(30)25(21)3/h18,20H,5-17H2,1-4H3/q+1
InChIKeyFKPWQAMNJZQNSE-UHFFFAOYSA-N
XLogP3.33
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
CID 67592023
1,3-Dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine
CID 162053274
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870
8-Cyclohexyl-7-ethyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 9922110
3-[(5S)-5-(dimethylamino)hexyl]-1,9-dimethyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 9969069
7-Dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 45053494
9-butyl-1,3-dipropyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 60167500
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide
CID 67592024
1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 71650871
8-amino-1,3-dimethyl-7-pentyl-5H-purin-7-ium-2,6-dione
CID 72741054
1,3-dimethyl-7-(2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157699

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione (CID 73283410) is 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione is CCCCCCCCC[N+]1=C(CN2CCCCC2C)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione?
The InChIKey is FKPWQAMNJZQNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N5O2/c1-5-6-7-8-9-10-12-16-28-19(17-27-15-13-11-14-18(27)2)24-21-20(28)22(29)26(4)23(30)25(21)3/h18,20H,5-17H2,1-4H3/q+1.
What are the key properties of 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione has a molecular weight of 418.61 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-nonyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73283410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).