bis(2-ethyl-6-methyl-4-nitrosophenol);methanamine;methylazanium

C20H33N4O4+ — CID 158502659

IUPACbis(2-ethyl-6-methyl-4-nitrosophenol);methanamine;methylazanium
SMILESCCc1cc(N=O)cc(C)c1O.CCc1cc(N=O)cc(C)c1O.CN.C[NH3+]
InChIInChI=1S/2C9H11NO2.2CH5N/c2*1-3-7-5-8(10-12)4-6(2)9(7)11;2*1-2/h2*4-5,11H,3H2,1-2H3;2*2H2,1H3/p+1
InChIKeyHKBVRROTGBXCGL-UHFFFAOYSA-O
MW393.51 g/mol
LogP3.75
Rot. Bonds4

About bis(2-ethyl-6-methyl-4-nitrosophenol);methanamine;methylazanium

bis(2-ethyl-6-methyl-4-nitrosophenol);methanamine;methylazanium (PubChem CID 158502659) has the molecular formula C20H33N4O4+ and a molecular weight of 393.51 g/mol. Its IUPAC name is bis(2-ethyl-6-methyl-4-nitrosophenol);methanamine;methylazanium.

Molecular Properties

Compound Namebis(2-ethyl-6-methyl-4-nitrosophenol);methanamine;methylazanium
PubChem CID158502659
Molecular FormulaC20H33N4O4+
Molecular Weight393.51 g/mol
Exact Mass393.25
IUPAC Namebis(2-ethyl-6-methyl-4-nitrosophenol);methanamine;methylazanium
SMILESCCc1cc(N=O)cc(C)c1O.CCc1cc(N=O)cc(C)c1O.CN.C[NH3+]
InChIInChI=1S/2C9H11NO2.2CH5N/c2*1-3-7-5-8(10-12)4-6(2)9(7)11;2*1-2/h2*4-5,11H,3H2,1-2H3;2*2H2,1H3/p+1
InChIKeyHKBVRROTGBXCGL-UHFFFAOYSA-O
XLogP3.75
TPSA152.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethyl-6-methyl-4-nitrosophenol);methanamine;methylazanium?
The IUPAC name of bis(2-ethyl-6-methyl-4-nitrosophenol);methanamine;methylazanium (CID 158502659) is bis(2-ethyl-6-methyl-4-nitrosophenol);methanamine;methylazanium.
What is the SMILES notation for bis(2-ethyl-6-methyl-4-nitrosophenol);methanamine;methylazanium?
The canonical SMILES for bis(2-ethyl-6-methyl-4-nitrosophenol);methanamine;methylazanium is CCc1cc(N=O)cc(C)c1O.CCc1cc(N=O)cc(C)c1O.CN.C[NH3+].
What is the InChIKey of bis(2-ethyl-6-methyl-4-nitrosophenol);methanamine;methylazanium?
The InChIKey is HKBVRROTGBXCGL-UHFFFAOYSA-O. The full InChI is InChI=1S/2C9H11NO2.2CH5N/c2*1-3-7-5-8(10-12)4-6(2)9(7)11;2*1-2/h2*4-5,11H,3H2,1-2H3;2*2H2,1H3/p+1.
What are the key properties of bis(2-ethyl-6-methyl-4-nitrosophenol);methanamine;methylazanium?
bis(2-ethyl-6-methyl-4-nitrosophenol);methanamine;methylazanium has a molecular weight of 393.51 g/mol, XLogP of 3.75, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-6-methyl-4-nitrosophenol);methanamine;methylazanium is sourced from PubChem (CID 158502659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).