cyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium

C16H27N4O3+ — CID 7285010

IUPACcyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
SMILESCN1C(=O)C(/C=N/CCC[NH2+]C2CCCCC2)C(=O)N(C)C1=O
InChIInChI=1S/C16H26N4O3/c1-19-14(21)13(15(22)20(2)16(19)23)11-17-9-6-10-18-12-7-4-3-5-8-12/h11-13,18H,3-10H2,1-2H3/p+1/b17-11+
InChIKeyZWWBXCPYVCMUHL-GZTJUZNOSA-O
MW323.42 g/mol
LogP0.01
Rot. Bonds6

About cyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium

cyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium (PubChem CID 7285010) has the molecular formula C16H27N4O3+ and a molecular weight of 323.42 g/mol. Its IUPAC name is cyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium.

Molecular Properties

Compound Namecyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
PubChem CID7285010
Molecular FormulaC16H27N4O3+
Molecular Weight323.42 g/mol
Exact Mass323.21
IUPAC Namecyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
SMILESCN1C(=O)C(/C=N/CCC[NH2+]C2CCCCC2)C(=O)N(C)C1=O
InChIInChI=1S/C16H26N4O3/c1-19-14(21)13(15(22)20(2)16(19)23)11-17-9-6-10-18-12-7-4-3-5-8-12/h11-13,18H,3-10H2,1-2H3/p+1/b17-11+
InChIKeyZWWBXCPYVCMUHL-GZTJUZNOSA-O
XLogP0.01
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium?
The IUPAC name of cyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium (CID 7285010) is cyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium.
What is the SMILES notation for cyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium?
The canonical SMILES for cyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium is CN1C(=O)C(/C=N/CCC[NH2+]C2CCCCC2)C(=O)N(C)C1=O.
What is the InChIKey of cyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium?
The InChIKey is ZWWBXCPYVCMUHL-GZTJUZNOSA-O. The full InChI is InChI=1S/C16H26N4O3/c1-19-14(21)13(15(22)20(2)16(19)23)11-17-9-6-10-18-12-7-4-3-5-8-12/h11-13,18H,3-10H2,1-2H3/p+1/b17-11+.
What are the key properties of cyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium?
cyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium has a molecular weight of 323.42 g/mol, XLogP of 0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium is sourced from PubChem (CID 7285010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).