(1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-pentylazanium

C11H19N4O3+ — CID 75608241

IUPAC(1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-pentylazanium
SMILESCCCCC/[NH+]=C1\C(N=O)C(=O)N(C)C(=O)N1C
InChIInChI=1S/C11H18N4O3/c1-4-5-6-7-12-9-8(13-18)10(16)15(3)11(17)14(9)2/h8H,4-7H2,1-3H3/p+1/b12-9+
InChIKeyTXHMNQQXMLGSSH-FMIVXFBMSA-O
MW255.30 g/mol
LogP-0.69
Rot. Bonds5

About (1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-pentylazanium

(1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-pentylazanium (PubChem CID 75608241) has the molecular formula C11H19N4O3+ and a molecular weight of 255.30 g/mol. Its IUPAC name is (1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-pentylazanium.

Molecular Properties

Compound Name(1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-pentylazanium
PubChem CID75608241
Molecular FormulaC11H19N4O3+
Molecular Weight255.30 g/mol
Exact Mass255.15
IUPAC Name(1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-pentylazanium
SMILESCCCCC/[NH+]=C1\C(N=O)C(=O)N(C)C(=O)N1C
InChIInChI=1S/C11H18N4O3/c1-4-5-6-7-12-9-8(13-18)10(16)15(3)11(17)14(9)2/h8H,4-7H2,1-3H3/p+1/b12-9+
InChIKeyTXHMNQQXMLGSSH-FMIVXFBMSA-O
XLogP-0.69
TPSA84.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-pentylazanium?
The IUPAC name of (1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-pentylazanium (CID 75608241) is (1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-pentylazanium.
What is the SMILES notation for (1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-pentylazanium?
The canonical SMILES for (1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-pentylazanium is CCCCC/[NH+]=C1\C(N=O)C(=O)N(C)C(=O)N1C.
What is the InChIKey of (1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-pentylazanium?
The InChIKey is TXHMNQQXMLGSSH-FMIVXFBMSA-O. The full InChI is InChI=1S/C11H18N4O3/c1-4-5-6-7-12-9-8(13-18)10(16)15(3)11(17)14(9)2/h8H,4-7H2,1-3H3/p+1/b12-9+.
What are the key properties of (1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-pentylazanium?
(1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-pentylazanium has a molecular weight of 255.30 g/mol, XLogP of -0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)-pentylazanium is sourced from PubChem (CID 75608241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).