[9-[2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylcarbamoyl]phenyl]-6-(methylaminooxy)xanthen-3-ylidene]-dimethylazanium;methanol

C38H52N3O6+ — CID 144783344

IUPAC[9-[2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylcarbamoyl]phenyl]-6-(methylaminooxy)xanthen-3-ylidene]-dimethylazanium;methanol
SMILESCNOc1ccc2c(-c3ccccc3C(=O)NCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)c3ccc(=[N+](C)C)cc-3oc2c1.CO
InChIInChI=1S/C37H47N3O5.CH4O/c1-35(2,3)23-37(7,36(4,5)6)34(42)43-20-19-39-33(41)27-14-12-11-13-26(27)32-28-17-15-24(40(9)10)21-30(28)44-31-22-25(45-38-8)16-18-29(31)32;1-2/h11-18,21-22,38H,19-20,23H2,1-10H3;2H,1H3/p+1
InChIKeyOQHLPQFNGRRGFL-UHFFFAOYSA-O
MW646.85 g/mol
LogP6.12
Rot. Bonds9

About [9-[2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylcarbamoyl]phenyl]-6-(methylaminooxy)xanthen-3-ylidene]-dimethylazanium;methanol

[9-[2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylcarbamoyl]phenyl]-6-(methylaminooxy)xanthen-3-ylidene]-dimethylazanium;methanol (PubChem CID 144783344) has the molecular formula C38H52N3O6+ and a molecular weight of 646.85 g/mol. Its IUPAC name is [9-[2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylcarbamoyl]phenyl]-6-(methylaminooxy)xanthen-3-ylidene]-dimethylazanium;methanol.

Molecular Properties

Compound Name[9-[2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylcarbamoyl]phenyl]-6-(methylaminooxy)xanthen-3-ylidene]-dimethylazanium;methanol
PubChem CID144783344
Molecular FormulaC38H52N3O6+
Molecular Weight646.85 g/mol
Exact Mass646.39
IUPAC Name[9-[2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylcarbamoyl]phenyl]-6-(methylaminooxy)xanthen-3-ylidene]-dimethylazanium;methanol
SMILESCNOc1ccc2c(-c3ccccc3C(=O)NCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)c3ccc(=[N+](C)C)cc-3oc2c1.CO
InChIInChI=1S/C37H47N3O5.CH4O/c1-35(2,3)23-37(7,36(4,5)6)34(42)43-20-19-39-33(41)27-14-12-11-13-26(27)32-28-17-15-24(40(9)10)21-30(28)44-31-22-25(45-38-8)16-18-29(31)32;1-2/h11-18,21-22,38H,19-20,23H2,1-10H3;2H,1H3/p+1
InChIKeyOQHLPQFNGRRGFL-UHFFFAOYSA-O
XLogP6.12
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.85
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylcarbamoyl]phenyl]-6-(methylaminooxy)xanthen-3-ylidene]-dimethylazanium;methanol?
The IUPAC name of [9-[2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylcarbamoyl]phenyl]-6-(methylaminooxy)xanthen-3-ylidene]-dimethylazanium;methanol (CID 144783344) is [9-[2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylcarbamoyl]phenyl]-6-(methylaminooxy)xanthen-3-ylidene]-dimethylazanium;methanol.
What is the SMILES notation for [9-[2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylcarbamoyl]phenyl]-6-(methylaminooxy)xanthen-3-ylidene]-dimethylazanium;methanol?
The canonical SMILES for [9-[2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylcarbamoyl]phenyl]-6-(methylaminooxy)xanthen-3-ylidene]-dimethylazanium;methanol is CNOc1ccc2c(-c3ccccc3C(=O)NCCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C)c3ccc(=[N+](C)C)cc-3oc2c1.CO.
What is the InChIKey of [9-[2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylcarbamoyl]phenyl]-6-(methylaminooxy)xanthen-3-ylidene]-dimethylazanium;methanol?
The InChIKey is OQHLPQFNGRRGFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H47N3O5.CH4O/c1-35(2,3)23-37(7,36(4,5)6)34(42)43-20-19-39-33(41)27-14-12-11-13-26(27)32-28-17-15-24(40(9)10)21-30(28)44-31-22-25(45-38-8)16-18-29(31)32;1-2/h11-18,21-22,38H,19-20,23H2,1-10H3;2H,1H3/p+1.
What are the key properties of [9-[2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylcarbamoyl]phenyl]-6-(methylaminooxy)xanthen-3-ylidene]-dimethylazanium;methanol?
[9-[2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylcarbamoyl]phenyl]-6-(methylaminooxy)xanthen-3-ylidene]-dimethylazanium;methanol has a molecular weight of 646.85 g/mol, XLogP of 6.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylcarbamoyl]phenyl]-6-(methylaminooxy)xanthen-3-ylidene]-dimethylazanium;methanol is sourced from PubChem (CID 144783344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).