8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione

C26H46N6O2 — CID 4162072

IUPAC8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione
SMILESCCCCCCCCCCCCCCCCn1c(NN=C(C)CC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C26H46N6O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-22-23(31(4)26(34)28-24(22)33)27-25(32)30-29-21(3)6-2/h5-20H2,1-4H3,(H,27,30)(H,28,33,34)
InChIKeySLXWOCXNPKUKDX-UHFFFAOYSA-N
MW474.69 g/mol
LogP6.10
Rot. Bonds18

About 8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione

8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione (PubChem CID 4162072) has the molecular formula C26H46N6O2 and a molecular weight of 474.69 g/mol. Its IUPAC name is 8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione
PubChem CID4162072
Molecular FormulaC26H46N6O2
Molecular Weight474.69 g/mol
Exact Mass474.37
IUPAC Name8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione
SMILESCCCCCCCCCCCCCCCCn1c(NN=C(C)CC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C26H46N6O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-22-23(31(4)26(34)28-24(22)33)27-25(32)30-29-21(3)6-2/h5-20H2,1-4H3,(H,27,30)(H,28,33,34)
InChIKeySLXWOCXNPKUKDX-UHFFFAOYSA-N
XLogP6.10
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 6024992
8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 5405473
8-[(2Z)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 6151412
8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3103587
8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3107482
7-decyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724425
8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 5440226
3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione
CID 3107477
7-hexyl-3-methyl-8-[(2Z)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione
CID 51056282
7-hexyl-3-methyl-8-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione
CID 94189292
8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione
CID 44892318
7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136862659

Frequently Asked Questions

What is the IUPAC name of 8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione (CID 4162072) is 8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione is CCCCCCCCCCCCCCCCn1c(NN=C(C)CC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione?
The InChIKey is SLXWOCXNPKUKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N6O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-22-23(31(4)26(34)28-24(22)33)27-25(32)30-29-21(3)6-2/h5-20H2,1-4H3,(H,27,30)(H,28,33,34).
What are the key properties of 8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione?
8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione has a molecular weight of 474.69 g/mol, XLogP of 6.10, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 4162072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).