2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;trimethyl(2-phosphorosooxyethyl)azanium

C24H43NO7P+ — CID 174939606

IUPAC2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;trimethyl(2-phosphorosooxyethyl)azanium
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O.C[N+](C)(C)CCOP=O
InChIInChI=1S/C19H30O5.C5H13NO2P/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21;1-6(2,3)4-5-8-9-7/h20H,4-13H2,1-3H3;4-5H2,1-3H3/q;+1
InChIKeyCGXOTFIKDJJIOR-UHFFFAOYSA-N
MW488.58 g/mol
LogP4.38
Rot. Bonds16

About 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;trimethyl(2-phosphorosooxyethyl)azanium

2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;trimethyl(2-phosphorosooxyethyl)azanium (PubChem CID 174939606) has the molecular formula C24H43NO7P+ and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;trimethyl(2-phosphorosooxyethyl)azanium.

Molecular Properties

Compound Name2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;trimethyl(2-phosphorosooxyethyl)azanium
PubChem CID174939606
Molecular FormulaC24H43NO7P+
Molecular Weight488.58 g/mol
Exact Mass488.28
IUPAC Name2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;trimethyl(2-phosphorosooxyethyl)azanium
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O.C[N+](C)(C)CCOP=O
InChIInChI=1S/C19H30O5.C5H13NO2P/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21;1-6(2,3)4-5-8-9-7/h20H,4-13H2,1-3H3;4-5H2,1-3H3/q;+1
InChIKeyCGXOTFIKDJJIOR-UHFFFAOYSA-N
XLogP4.38
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;trimethyl(2-phosphorosooxyethyl)azanium?
The IUPAC name of 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;trimethyl(2-phosphorosooxyethyl)azanium (CID 174939606) is 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;trimethyl(2-phosphorosooxyethyl)azanium.
What is the SMILES notation for 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;trimethyl(2-phosphorosooxyethyl)azanium?
The canonical SMILES for 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;trimethyl(2-phosphorosooxyethyl)azanium is COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O.C[N+](C)(C)CCOP=O.
What is the InChIKey of 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;trimethyl(2-phosphorosooxyethyl)azanium?
The InChIKey is CGXOTFIKDJJIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5.C5H13NO2P/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21;1-6(2,3)4-5-8-9-7/h20H,4-13H2,1-3H3;4-5H2,1-3H3/q;+1.
What are the key properties of 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;trimethyl(2-phosphorosooxyethyl)azanium?
2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;trimethyl(2-phosphorosooxyethyl)azanium has a molecular weight of 488.58 g/mol, XLogP of 4.38, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;trimethyl(2-phosphorosooxyethyl)azanium is sourced from PubChem (CID 174939606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).