2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]anthracene-9,10-dione

C26H32F2N4O6+2 — CID 59861816

IUPAC2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]anthracene-9,10-dione
SMILESO=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N+]3(O)CCCC3)c(F)c(F)c(NCC[N+]3(O)CCCC3)c21
InChIInChI=1S/C26H30F2N4O6/c27-21-22(28)24(30-8-14-32(38)11-3-4-12-32)20-19(23(21)29-7-13-31(37)9-1-2-10-31)25(35)17-15(33)5-6-16(34)18(17)26(20)36/h5-6,37-38H,1-4,7-14H2,(H2-2,29,30,33,34,35,36)/p+2
InChIKeyWCXKFTKRFATLPD-UHFFFAOYSA-P
MW534.56 g/mol
LogP2.97
Rot. Bonds8

About 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]anthracene-9,10-dione

2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]anthracene-9,10-dione (PubChem CID 59861816) has the molecular formula C26H32F2N4O6+2 and a molecular weight of 534.56 g/mol. Its IUPAC name is 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]anthracene-9,10-dione
PubChem CID59861816
Molecular FormulaC26H32F2N4O6+2
Molecular Weight534.56 g/mol
Exact Mass534.23
IUPAC Name2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]anthracene-9,10-dione
SMILESO=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N+]3(O)CCCC3)c(F)c(F)c(NCC[N+]3(O)CCCC3)c21
InChIInChI=1S/C26H30F2N4O6/c27-21-22(28)24(30-8-14-32(38)11-3-4-12-32)20-19(23(21)29-7-13-31(37)9-1-2-10-31)25(35)17-15(33)5-6-16(34)18(17)26(20)36/h5-6,37-38H,1-4,7-14H2,(H2-2,29,30,33,34,35,36)/p+2
InChIKeyWCXKFTKRFATLPD-UHFFFAOYSA-P
XLogP2.97
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 52.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]anthracene-9,10-dione 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 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]anthracene-9,10-dione?
The IUPAC name of 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]anthracene-9,10-dione (CID 59861816) is 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]anthracene-9,10-dione.
What is the SMILES notation for 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]anthracene-9,10-dione?
The canonical SMILES for 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]anthracene-9,10-dione is O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N+]3(O)CCCC3)c(F)c(F)c(NCC[N+]3(O)CCCC3)c21.
What is the InChIKey of 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]anthracene-9,10-dione?
The InChIKey is WCXKFTKRFATLPD-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H30F2N4O6/c27-21-22(28)24(30-8-14-32(38)11-3-4-12-32)20-19(23(21)29-7-13-31(37)9-1-2-10-31)25(35)17-15(33)5-6-16(34)18(17)26(20)36/h5-6,37-38H,1-4,7-14H2,(H2-2,29,30,33,34,35,36)/p+2.
What are the key properties of 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]anthracene-9,10-dione?
2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]anthracene-9,10-dione has a molecular weight of 534.56 g/mol, XLogP of 2.97, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]anthracene-9,10-dione is sourced from PubChem (CID 59861816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).