7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione

C23H31N7O4 — CID 98130185

IUPAC7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
SMILESCCCCCCCCCCn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C23H31N7O4/c1-3-4-5-6-7-8-9-10-14-29-19-20(28(2)23(32)26-21(19)31)25-22(29)27-24-16-17-12-11-13-18(15-17)30(33)34/h11-13,15-16H,3-10,14H2,1-2H3,(H,25,27)(H,26,31,32)/b24-16+
InChIKeyOCOCPQCHQNMROJ-LFVJCYFKSA-N
MW469.55 g/mol
LogP3.92
Rot. Bonds13

About 7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione

7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione (PubChem CID 98130185) has the molecular formula C23H31N7O4 and a molecular weight of 469.55 g/mol. Its IUPAC name is 7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione.

Molecular Properties

Compound Name7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
PubChem CID98130185
Molecular FormulaC23H31N7O4
Molecular Weight469.55 g/mol
Exact Mass469.24
IUPAC Name7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
SMILESCCCCCCCCCCn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C23H31N7O4/c1-3-4-5-6-7-8-9-10-14-29-19-20(28(2)23(32)26-21(19)31)25-22(29)27-24-16-17-12-11-13-18(15-17)30(33)34/h11-13,15-16H,3-10,14H2,1-2H3,(H,25,27)(H,26,31,32)/b24-16+
InChIKeyOCOCPQCHQNMROJ-LFVJCYFKSA-N
XLogP3.92
TPSA140.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 3102119
8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3097628
3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione
CID 3779712
7-heptyl-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724431
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 4978924
8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione
CID 171138038
7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 5054210
8-(2-benzylidenehydrazinyl)-7-ethyl-3-methylpurine-2,6-dione
CID 5149414
8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 3811766
8-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione
CID 91901277
3-methyl-8-[2-[(4-methylphenyl)methylidene]hydrazinyl]-7-propylpurine-2,6-dione
CID 3792261
7-hexyl-3-methyl-8-[(2Z)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]purine-2,6-dione
CID 51056282

Frequently Asked Questions

What is the IUPAC name of 7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?
The IUPAC name of 7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione (CID 98130185) is 7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione.
What is the SMILES notation for 7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?
The canonical SMILES for 7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione is CCCCCCCCCCn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?
The InChIKey is OCOCPQCHQNMROJ-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H31N7O4/c1-3-4-5-6-7-8-9-10-14-29-19-20(28(2)23(32)26-21(19)31)25-22(29)27-24-16-17-12-11-13-18(15-17)30(33)34/h11-13,15-16H,3-10,14H2,1-2H3,(H,25,27)(H,26,31,32)/b24-16+.
What are the key properties of 7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?
7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione has a molecular weight of 469.55 g/mol, XLogP of 3.92, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 98130185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).