1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione

C16H25N6O2+ — CID 6924214

IUPAC1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCNC2=[N+](C)CCCCC2)n(C)c1=O
InChIInChI=1S/C16H24N6O2/c1-19-9-6-4-5-7-12(19)17-8-10-22-11-18-14-13(22)15(23)21(3)16(24)20(14)2/h11H,4-10H2,1-3H3/p+1
InChIKeyUHFALZIVWOPQHL-UHFFFAOYSA-O
MW333.42 g/mol
LogP-0.36
Rot. Bonds3

About 1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione (PubChem CID 6924214) has the molecular formula C16H25N6O2+ and a molecular weight of 333.42 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione
PubChem CID6924214
Molecular FormulaC16H25N6O2+
Molecular Weight333.42 g/mol
Exact Mass333.20
IUPAC Name1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCNC2=[N+](C)CCCCC2)n(C)c1=O
InChIInChI=1S/C16H24N6O2/c1-19-9-6-4-5-7-12(19)17-8-10-22-11-18-14-13(22)15(23)21(3)16(24)20(14)2/h11H,4-10H2,1-3H3/p+1
InChIKeyUHFALZIVWOPQHL-UHFFFAOYSA-O
XLogP-0.36
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 6924207
1,3-dimethyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione
CID 706205
1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione
CID 167796880
7-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 4220528
1,3-dimethyl-7-[2-[(1-methylazepan-2-ylidene)amino]ethyl]purine-2,6-dione
CID 705232
7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione
CID 17395771
7-[2-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110175132
1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione
CID 24583462
1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione
CID 56809659

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione (CID 6924214) is 1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CCNC2=[N+](C)CCCCC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione?
The InChIKey is UHFALZIVWOPQHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24N6O2/c1-19-9-6-4-5-7-12(19)17-8-10-22-11-18-14-13(22)15(23)21(3)16(24)20(14)2/h11H,4-10H2,1-3H3/p+1.
What are the key properties of 1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione has a molecular weight of 333.42 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-[(1-methyl-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-yl)amino]ethyl]purine-2,6-dione is sourced from PubChem (CID 6924214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).