ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate

C30H36N2O3 — CID 15596745

IUPACethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
SMILESCCOC(=O)c1ccccc1C1c2ccc(N(CC)CC)cc2Oc2cc(N(CC)CC)ccc21
InChIInChI=1S/C30H36N2O3/c1-6-31(7-2)21-15-17-25-27(19-21)35-28-20-22(32(8-3)9-4)16-18-26(28)29(25)23-13-11-12-14-24(23)30(33)34-10-5/h11-20,29H,6-10H2,1-5H3
InChIKeyIKRXKCPMKLJYDC-UHFFFAOYSA-N
MW472.63 g/mol
LogP6.84
Rot. Bonds9

About ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate

ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate (PubChem CID 15596745) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
PubChem CID15596745
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Nameethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
SMILESCCOC(=O)c1ccccc1C1c2ccc(N(CC)CC)cc2Oc2cc(N(CC)CC)ccc21
InChIInChI=1S/C30H36N2O3/c1-6-31(7-2)21-15-17-25-27(19-21)35-28-20-22(32(8-3)9-4)16-18-26(28)29(25)23-13-11-12-14-24(23)30(33)34-10-5/h11-20,29H,6-10H2,1-5H3
InChIKeyIKRXKCPMKLJYDC-UHFFFAOYSA-N
XLogP6.84
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

Rhodamine B
CID 6694
rhodamine WT
CID 37718
Ethyl 2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoate hydrochloride (1:1)
CID 13806
Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-
CID 6695
rhodamine 6G cation
CID 65211
Solvent Red 49
CID 62357
N-(4-(7-diethylamino-4-methylcoumarin-3-yl)phenyl)maleimide
CID 122042
Ethyl 2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoate
CID 13807
Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, acetate (1:1)
CID 65230
Basic Red 1:1
CID 65193
Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, molybdatesilicate
CID 3086031
3,6-Bis(diethylamino)-9-(2-(ethoxycarbonyl)phenyl)xanthylium chloride
CID 61308

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate?
The IUPAC name of ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate (CID 15596745) is ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate.
What is the SMILES notation for ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate?
The canonical SMILES for ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate is CCOC(=O)c1ccccc1C1c2ccc(N(CC)CC)cc2Oc2cc(N(CC)CC)ccc21.
What is the InChIKey of ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate?
The InChIKey is IKRXKCPMKLJYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-6-31(7-2)21-15-17-25-27(19-21)35-28-20-22(32(8-3)9-4)16-18-26(28)29(25)23-13-11-12-14-24(23)30(33)34-10-5/h11-20,29H,6-10H2,1-5H3.
What are the key properties of ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate?
ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate has a molecular weight of 472.63 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate is sourced from PubChem (CID 15596745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).