[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium

C21H17N2O3+ — CID 4541001

IUPAC[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium
SMILESCOC(=O)c1ccccc1-c1c2ccc(=[NH2+])cc-2oc2cc(N)ccc12
InChIInChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3/p+1
InChIKeyFCGVBHISQBBIQF-UHFFFAOYSA-O
MW345.38 g/mol
LogP2.23
Rot. Bonds2

About [6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium

[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium (PubChem CID 4541001) has the molecular formula C21H17N2O3+ and a molecular weight of 345.38 g/mol. Its IUPAC name is [6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium.

Molecular Properties

Compound Name[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium
PubChem CID4541001
Molecular FormulaC21H17N2O3+
Molecular Weight345.38 g/mol
Exact Mass345.12
IUPAC Name[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium
SMILESCOC(=O)c1ccccc1-c1c2ccc(=[NH2+])cc-2oc2cc(N)ccc12
InChIInChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3/p+1
InChIKeyFCGVBHISQBBIQF-UHFFFAOYSA-O
XLogP2.23
TPSA91.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium?
The IUPAC name of [6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium (CID 4541001) is [6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium.
What is the SMILES notation for [6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium?
The canonical SMILES for [6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium is COC(=O)c1ccccc1-c1c2ccc(=[NH2+])cc-2oc2cc(N)ccc12.
What is the InChIKey of [6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium?
The InChIKey is FCGVBHISQBBIQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3/p+1.
What are the key properties of [6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium?
[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium has a molecular weight of 345.38 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]azanium is sourced from PubChem (CID 4541001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).