7-amino-9-propan-2-ylphenoxazin-10-ium-3-one;carbanide;7-hydroxy-1-propan-2-ylphenoxazin-3-one

C31H31N3O5 — CID 158006194

IUPAC7-amino-9-propan-2-ylphenoxazin-10-ium-3-one;carbanide;7-hydroxy-1-propan-2-ylphenoxazin-3-one
SMILESCC(C)c1cc(=O)cc2oc3cc(O)ccc3nc1-2.CC(C)c1cc(N)cc2oc3cc(=O)ccc-3[nH+]c12.[CH3-]
InChIInChI=1S/C15H14N2O2.C15H13NO3.CH3/c1-8(2)11-5-9(16)6-14-15(11)17-12-4-3-10(18)7-13(12)19-14;1-8(2)11-5-10(18)7-14-15(11)16-12-4-3-9(17)6-13(12)19-14;/h3-8H,16H2,1-2H3;3-8,17H,1-2H3;1H3/q;;-1/p+1
InChIKeyWOCGTDWJERMACV-UHFFFAOYSA-O
MW525.61 g/mol
LogP5.99
Rot. Bonds2

About 7-amino-9-propan-2-ylphenoxazin-10-ium-3-one;carbanide;7-hydroxy-1-propan-2-ylphenoxazin-3-one

7-amino-9-propan-2-ylphenoxazin-10-ium-3-one;carbanide;7-hydroxy-1-propan-2-ylphenoxazin-3-one (PubChem CID 158006194) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 7-amino-9-propan-2-ylphenoxazin-10-ium-3-one;carbanide;7-hydroxy-1-propan-2-ylphenoxazin-3-one.

Molecular Properties

Compound Name7-amino-9-propan-2-ylphenoxazin-10-ium-3-one;carbanide;7-hydroxy-1-propan-2-ylphenoxazin-3-one
PubChem CID158006194
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Name7-amino-9-propan-2-ylphenoxazin-10-ium-3-one;carbanide;7-hydroxy-1-propan-2-ylphenoxazin-3-one
SMILESCC(C)c1cc(=O)cc2oc3cc(O)ccc3nc1-2.CC(C)c1cc(N)cc2oc3cc(=O)ccc-3[nH+]c12.[CH3-]
InChIInChI=1S/C15H14N2O2.C15H13NO3.CH3/c1-8(2)11-5-9(16)6-14-15(11)17-12-4-3-10(18)7-13(12)19-14;1-8(2)11-5-10(18)7-14-15(11)16-12-4-3-9(17)6-13(12)19-14;/h3-8H,16H2,1-2H3;3-8,17H,1-2H3;1H3/q;;-1/p+1
InChIKeyWOCGTDWJERMACV-UHFFFAOYSA-O
XLogP5.99
TPSA133.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-9-propan-2-ylphenoxazin-10-ium-3-one;carbanide;7-hydroxy-1-propan-2-ylphenoxazin-3-one?
The IUPAC name of 7-amino-9-propan-2-ylphenoxazin-10-ium-3-one;carbanide;7-hydroxy-1-propan-2-ylphenoxazin-3-one (CID 158006194) is 7-amino-9-propan-2-ylphenoxazin-10-ium-3-one;carbanide;7-hydroxy-1-propan-2-ylphenoxazin-3-one.
What is the SMILES notation for 7-amino-9-propan-2-ylphenoxazin-10-ium-3-one;carbanide;7-hydroxy-1-propan-2-ylphenoxazin-3-one?
The canonical SMILES for 7-amino-9-propan-2-ylphenoxazin-10-ium-3-one;carbanide;7-hydroxy-1-propan-2-ylphenoxazin-3-one is CC(C)c1cc(=O)cc2oc3cc(O)ccc3nc1-2.CC(C)c1cc(N)cc2oc3cc(=O)ccc-3[nH+]c12.[CH3-].
What is the InChIKey of 7-amino-9-propan-2-ylphenoxazin-10-ium-3-one;carbanide;7-hydroxy-1-propan-2-ylphenoxazin-3-one?
The InChIKey is WOCGTDWJERMACV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14N2O2.C15H13NO3.CH3/c1-8(2)11-5-9(16)6-14-15(11)17-12-4-3-10(18)7-13(12)19-14;1-8(2)11-5-10(18)7-14-15(11)16-12-4-3-9(17)6-13(12)19-14;/h3-8H,16H2,1-2H3;3-8,17H,1-2H3;1H3/q;;-1/p+1.
What are the key properties of 7-amino-9-propan-2-ylphenoxazin-10-ium-3-one;carbanide;7-hydroxy-1-propan-2-ylphenoxazin-3-one?
7-amino-9-propan-2-ylphenoxazin-10-ium-3-one;carbanide;7-hydroxy-1-propan-2-ylphenoxazin-3-one has a molecular weight of 525.61 g/mol, XLogP of 5.99, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-9-propan-2-ylphenoxazin-10-ium-3-one;carbanide;7-hydroxy-1-propan-2-ylphenoxazin-3-one is sourced from PubChem (CID 158006194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).