[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium

C28H33N2O3+ — CID 90981215

IUPAC[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium
SMILESCCNc1cc2c(cc1C)C(c1ccccc1C(=O)OCC)=C1C=C(C)C([NH2+]CC)C=C1O2
InChIInChI=1S/C28H32N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,23,29-30H,6-8H2,1-5H3/p+1
InChIKeyJRSMRZRAMHJSNR-UHFFFAOYSA-O
MW445.58 g/mol
LogP4.59
Rot. Bonds7

About [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium

[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium (PubChem CID 90981215) has the molecular formula C28H33N2O3+ and a molecular weight of 445.58 g/mol. Its IUPAC name is [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium.

Molecular Properties

Compound Name[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium
PubChem CID90981215
Molecular FormulaC28H33N2O3+
Molecular Weight445.58 g/mol
Exact Mass445.25
IUPAC Name[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium
SMILESCCNc1cc2c(cc1C)C(c1ccccc1C(=O)OCC)=C1C=C(C)C([NH2+]CC)C=C1O2
InChIInChI=1S/C28H32N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,23,29-30H,6-8H2,1-5H3/p+1
InChIKeyJRSMRZRAMHJSNR-UHFFFAOYSA-O
XLogP4.59
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium 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 [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium?
The IUPAC name of [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium (CID 90981215) is [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium.
What is the SMILES notation for [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium?
The canonical SMILES for [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium is CCNc1cc2c(cc1C)C(c1ccccc1C(=O)OCC)=C1C=C(C)C([NH2+]CC)C=C1O2.
What is the InChIKey of [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium?
The InChIKey is JRSMRZRAMHJSNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,23,29-30H,6-8H2,1-5H3/p+1.
What are the key properties of [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium?
[9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium has a molecular weight of 445.58 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-yl]-ethylazanium is sourced from PubChem (CID 90981215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).