alumane;ethoxy-hydroxy-oxophosphanium;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C14H22AlN3O5P+ — CID 173131150

IUPACalumane;ethoxy-hydroxy-oxophosphanium;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCO[P+](=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.[AlH3]
InChIInChI=1S/C12H13N3O2.C2H5O3P.Al.3H/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-5-6(3)4;;;;/h7H,1-6H2;2H2,1H3;;;;/p+1
InChIKeyYNICXMBUDXOVBA-UHFFFAOYSA-O
MW370.30 g/mol
LogP-1.33
Rot. Bonds5

About alumane;ethoxy-hydroxy-oxophosphanium;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

alumane;ethoxy-hydroxy-oxophosphanium;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 173131150) has the molecular formula C14H22AlN3O5P+ and a molecular weight of 370.30 g/mol. Its IUPAC name is alumane;ethoxy-hydroxy-oxophosphanium;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Namealumane;ethoxy-hydroxy-oxophosphanium;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID173131150
Molecular FormulaC14H22AlN3O5P+
Molecular Weight370.30 g/mol
Exact Mass370.11
IUPAC Namealumane;ethoxy-hydroxy-oxophosphanium;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCO[P+](=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.[AlH3]
InChIInChI=1S/C12H13N3O2.C2H5O3P.Al.3H/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-5-6(3)4;;;;/h7H,1-6H2;2H2,1H3;;;;/p+1
InChIKeyYNICXMBUDXOVBA-UHFFFAOYSA-O
XLogP-1.33
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.30
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of alumane;ethoxy-hydroxy-oxophosphanium;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of alumane;ethoxy-hydroxy-oxophosphanium;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 173131150) is alumane;ethoxy-hydroxy-oxophosphanium;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for alumane;ethoxy-hydroxy-oxophosphanium;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for alumane;ethoxy-hydroxy-oxophosphanium;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CCO[P+](=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.[AlH3].
What is the InChIKey of alumane;ethoxy-hydroxy-oxophosphanium;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is YNICXMBUDXOVBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13N3O2.C2H5O3P.Al.3H/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-5-6(3)4;;;;/h7H,1-6H2;2H2,1H3;;;;/p+1.
What are the key properties of alumane;ethoxy-hydroxy-oxophosphanium;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
alumane;ethoxy-hydroxy-oxophosphanium;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 370.30 g/mol, XLogP of -1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;ethoxy-hydroxy-oxophosphanium;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 173131150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).