1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide

C19H31N6O3+ — CID 78202146

IUPAC1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
SMILESCCCCCCN1C(=[N+]2CCC(C(N)=O)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C19H30N6O3/c1-4-5-6-7-10-25-14-16(22(2)19(28)23(3)17(14)27)21-18(25)24-11-8-13(9-12-24)15(20)26/h13-14H,4-12H2,1-3H3,(H-,20,26)/p+1
InChIKeyNYSKXILKAFBLQJ-UHFFFAOYSA-O
MW391.50 g/mol
LogP0.44
Rot. Bonds6

About 1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide

1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide (PubChem CID 78202146) has the molecular formula C19H31N6O3+ and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
PubChem CID78202146
Molecular FormulaC19H31N6O3+
Molecular Weight391.50 g/mol
Exact Mass391.25
IUPAC Name1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
SMILESCCCCCCN1C(=[N+]2CCC(C(N)=O)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C19H30N6O3/c1-4-5-6-7-10-25-14-16(22(2)19(28)23(3)17(14)27)21-18(25)24-11-8-13(9-12-24)15(20)26/h13-14H,4-12H2,1-3H3,(H-,20,26)/p+1
InChIKeyNYSKXILKAFBLQJ-UHFFFAOYSA-O
XLogP0.44
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-(1,3-dimethyl-2,6-dioxo-7-pentyl-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide
CID 78379256
1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purine-2,6-dione
CID 78343082
ethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-pyrimidin-2-ylsulfanylethyl)-5H-purin-8-ylidene]piperazin-4-ium-1-carboxylate
CID 78356655
8-(4-ethylpiperazin-1-ium-1-ylidene)-1,3-dimethyl-7-phenacyl-5H-purine-2,6-dione
CID 78305013
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78212656
2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74415430
7-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74609694
1,3-dimethyl-7-(3-oxobutan-2-yl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78206274
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78212709
8-(azepan-1-ium-1-ylidene)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-5H-purine-2,6-dione
CID 78212711
1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999674
1-octadecylpiperidine-4-carboxamide
CID 4134920

Frequently Asked Questions

What is the IUPAC name of 1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide (CID 78202146) is 1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide is CCCCCCN1C(=[N+]2CCC(C(N)=O)CC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide?
The InChIKey is NYSKXILKAFBLQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30N6O3/c1-4-5-6-7-10-25-14-16(22(2)19(28)23(3)17(14)27)21-18(25)24-11-8-13(9-12-24)15(20)26/h13-14H,4-12H2,1-3H3,(H-,20,26)/p+1.
What are the key properties of 1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide?
1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-8-ylidene)piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 78202146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).