cycloheptyl-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium

C24H38N3O3+ — CID 7307156

IUPACcycloheptyl-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium
SMILESO=C1C(/C=[NH+]/C2CCCCCC2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1
InChIInChI=1S/C24H37N3O3/c28-22-21(17-25-18-11-5-1-2-6-12-18)23(29)27(20-15-9-4-10-16-20)24(30)26(22)19-13-7-3-8-14-19/h17-21H,1-16H2/p+1/b25-17+
InChIKeyPYCGRQWOMHWNBG-KOEQRZSOSA-O
MW416.59 g/mol
LogP2.93
Rot. Bonds4

About cycloheptyl-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium

cycloheptyl-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium (PubChem CID 7307156) has the molecular formula C24H38N3O3+ and a molecular weight of 416.59 g/mol. Its IUPAC name is cycloheptyl-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium.

Molecular Properties

Compound Namecycloheptyl-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium
PubChem CID7307156
Molecular FormulaC24H38N3O3+
Molecular Weight416.59 g/mol
Exact Mass416.29
IUPAC Namecycloheptyl-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium
SMILESO=C1C(/C=[NH+]/C2CCCCCC2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1
InChIInChI=1S/C24H37N3O3/c28-22-21(17-25-18-11-5-1-2-6-12-18)23(29)27(20-15-9-4-10-16-20)24(30)26(22)19-13-7-3-8-14-19/h17-21H,1-16H2/p+1/b25-17+
InChIKeyPYCGRQWOMHWNBG-KOEQRZSOSA-O
XLogP2.93
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze cycloheptyl-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium with MolForge

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Related Compounds

1,3-Dicyclohexyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6983380
(5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7011072
1,3-Dicyclohexyl-5-(pentyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7048924
1,3-Dicyclohexyl-5-(cyclohexyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7048925
1,3-Dicyclohexyl-5-(propyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7048926
1,3-Dicyclohexyl-5-(2-methylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7048927
Cyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
CID 7285010
5-[3-(Cyclohexylamino)propyliminomethyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7285011
1,3-Dicyclohexyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7285083
1,3-Dicyclohexyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7285084
5-(Cycloheptyliminomethyl)-1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione
CID 7307157
2-[(1-Cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]ethyl-diethylazanium
CID 7367154

Frequently Asked Questions

What is the IUPAC name of cycloheptyl-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium?
The IUPAC name of cycloheptyl-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium (CID 7307156) is cycloheptyl-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium.
What is the SMILES notation for cycloheptyl-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium?
The canonical SMILES for cycloheptyl-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium is O=C1C(/C=[NH+]/C2CCCCCC2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1.
What is the InChIKey of cycloheptyl-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium?
The InChIKey is PYCGRQWOMHWNBG-KOEQRZSOSA-O. The full InChI is InChI=1S/C24H37N3O3/c28-22-21(17-25-18-11-5-1-2-6-12-18)23(29)27(20-15-9-4-10-16-20)24(30)26(22)19-13-7-3-8-14-19/h17-21H,1-16H2/p+1/b25-17+.
What are the key properties of cycloheptyl-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium?
cycloheptyl-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium has a molecular weight of 416.59 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl-[(1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium is sourced from PubChem (CID 7307156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).