(3-hexyl-1,4-dioxonaphthalen-2-yl)methyl-trimethylazanium

C20H28NO2+ — CID 91970433

IUPAC(3-hexyl-1,4-dioxonaphthalen-2-yl)methyl-trimethylazanium
SMILESCCCCCCC1=C(C[N+](C)(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H28NO2/c1-5-6-7-8-11-17-18(14-21(2,3)4)20(23)16-13-10-9-12-15(16)19(17)22/h9-10,12-13H,5-8,11,14H2,1-4H3/q+1
InChIKeyXRCQPZPUSGANKA-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.04
Rot. Bonds7

About (3-hexyl-1,4-dioxonaphthalen-2-yl)methyl-trimethylazanium

(3-hexyl-1,4-dioxonaphthalen-2-yl)methyl-trimethylazanium (PubChem CID 91970433) has the molecular formula C20H28NO2+ and a molecular weight of 314.45 g/mol. Its IUPAC name is (3-hexyl-1,4-dioxonaphthalen-2-yl)methyl-trimethylazanium.

Molecular Properties

Compound Name(3-hexyl-1,4-dioxonaphthalen-2-yl)methyl-trimethylazanium
PubChem CID91970433
Molecular FormulaC20H28NO2+
Molecular Weight314.45 g/mol
Exact Mass314.21
IUPAC Name(3-hexyl-1,4-dioxonaphthalen-2-yl)methyl-trimethylazanium
SMILESCCCCCCC1=C(C[N+](C)(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H28NO2/c1-5-6-7-8-11-17-18(14-21(2,3)4)20(23)16-13-10-9-12-15(16)19(17)22/h9-10,12-13H,5-8,11,14H2,1-4H3/q+1
InChIKeyXRCQPZPUSGANKA-UHFFFAOYSA-N
XLogP4.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hexyl-1,4-dioxonaphthalen-2-yl)methyl-trimethylazanium?
The IUPAC name of (3-hexyl-1,4-dioxonaphthalen-2-yl)methyl-trimethylazanium (CID 91970433) is (3-hexyl-1,4-dioxonaphthalen-2-yl)methyl-trimethylazanium.
What is the SMILES notation for (3-hexyl-1,4-dioxonaphthalen-2-yl)methyl-trimethylazanium?
The canonical SMILES for (3-hexyl-1,4-dioxonaphthalen-2-yl)methyl-trimethylazanium is CCCCCCC1=C(C[N+](C)(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of (3-hexyl-1,4-dioxonaphthalen-2-yl)methyl-trimethylazanium?
The InChIKey is XRCQPZPUSGANKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28NO2/c1-5-6-7-8-11-17-18(14-21(2,3)4)20(23)16-13-10-9-12-15(16)19(17)22/h9-10,12-13H,5-8,11,14H2,1-4H3/q+1.
What are the key properties of (3-hexyl-1,4-dioxonaphthalen-2-yl)methyl-trimethylazanium?
(3-hexyl-1,4-dioxonaphthalen-2-yl)methyl-trimethylazanium has a molecular weight of 314.45 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexyl-1,4-dioxonaphthalen-2-yl)methyl-trimethylazanium is sourced from PubChem (CID 91970433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).