[9-(2-ethoxycarbonylphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium

C27H28NO3+ — CID 58174016

IUPAC[9-(2-ethoxycarbonylphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium
SMILESCC/[NH+]=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C
InChIInChI=1S/C27H27NO3/c1-6-28-23-15-25-22(13-18(23)5)26(21-12-16(3)17(4)14-24(21)31-25)19-10-8-9-11-20(19)27(29)30-7-2/h8-15H,6-7H2,1-5H3/p+1/b28-23+
InChIKeyBUUZOBZJRGRXDR-WEMUOSSPSA-O
MW414.53 g/mol
LogP4.31
Rot. Bonds4

About [9-(2-ethoxycarbonylphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium

[9-(2-ethoxycarbonylphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium (PubChem CID 58174016) has the molecular formula C27H28NO3+ and a molecular weight of 414.53 g/mol. Its IUPAC name is [9-(2-ethoxycarbonylphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium.

Molecular Properties

Compound Name[9-(2-ethoxycarbonylphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium
PubChem CID58174016
Molecular FormulaC27H28NO3+
Molecular Weight414.53 g/mol
Exact Mass414.21
IUPAC Name[9-(2-ethoxycarbonylphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium
SMILESCC/[NH+]=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C
InChIInChI=1S/C27H27NO3/c1-6-28-23-15-25-22(13-18(23)5)26(21-12-16(3)17(4)14-24(21)31-25)19-10-8-9-11-20(19)27(29)30-7-2/h8-15H,6-7H2,1-5H3/p+1/b28-23+
InChIKeyBUUZOBZJRGRXDR-WEMUOSSPSA-O
XLogP4.31
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9-(2-ethoxycarbonylphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium?
The IUPAC name of [9-(2-ethoxycarbonylphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium (CID 58174016) is [9-(2-ethoxycarbonylphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium.
What is the SMILES notation for [9-(2-ethoxycarbonylphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium?
The canonical SMILES for [9-(2-ethoxycarbonylphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium is CC/[NH+]=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C.
What is the InChIKey of [9-(2-ethoxycarbonylphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium?
The InChIKey is BUUZOBZJRGRXDR-WEMUOSSPSA-O. The full InChI is InChI=1S/C27H27NO3/c1-6-28-23-15-25-22(13-18(23)5)26(21-12-16(3)17(4)14-24(21)31-25)19-10-8-9-11-20(19)27(29)30-7-2/h8-15H,6-7H2,1-5H3/p+1/b28-23+.
What are the key properties of [9-(2-ethoxycarbonylphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium?
[9-(2-ethoxycarbonylphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium has a molecular weight of 414.53 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-ethoxycarbonylphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium is sourced from PubChem (CID 58174016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).