1,4-bis(2-ethylhexylamino)-5,8-dihydroxyanthracene-9,10-dione

C30H42N2O4 — CID 23062166

IUPAC1,4-bis(2-ethylhexylamino)-5,8-dihydroxyanthracene-9,10-dione
SMILESCCCCC(CC)CNc1ccc(NCC(CC)CCCC)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C30H42N2O4/c1-5-9-11-19(7-3)17-31-21-13-14-22(32-18-20(8-4)12-10-6-2)26-25(21)29(35)27-23(33)15-16-24(34)28(27)30(26)36/h13-16,19-20,31-34H,5-12,17-18H2,1-4H3
InChIKeyHJPZLFBZKDXVOA-UHFFFAOYSA-N
MW494.68 g/mol
LogP7.13
Rot. Bonds14

About 1,4-bis(2-ethylhexylamino)-5,8-dihydroxyanthracene-9,10-dione

1,4-bis(2-ethylhexylamino)-5,8-dihydroxyanthracene-9,10-dione (PubChem CID 23062166) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is 1,4-bis(2-ethylhexylamino)-5,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis(2-ethylhexylamino)-5,8-dihydroxyanthracene-9,10-dione
PubChem CID23062166
Molecular FormulaC30H42N2O4
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC Name1,4-bis(2-ethylhexylamino)-5,8-dihydroxyanthracene-9,10-dione
SMILESCCCCC(CC)CNc1ccc(NCC(CC)CCCC)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C30H42N2O4/c1-5-9-11-19(7-3)17-31-21-13-14-22(32-18-20(8-4)12-10-6-2)26-25(21)29(35)27-23(33)15-16-24(34)28(27)30(26)36/h13-16,19-20,31-34H,5-12,17-18H2,1-4H3
InChIKeyHJPZLFBZKDXVOA-UHFFFAOYSA-N
XLogP7.13
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

Mitoxantrone
CID 4212
Mitoxantrone Hydrochloride
CID 51082
Banoxantrone
CID 9955116
Disperse Blue 7
CID 18514
1,4-Diamino-5,8-dihydroxy-anthraquinone
CID 85466
1,5-Diamino-4,8-dihydroxyanthraquinone
CID 67351
1-Hydroxy-4-anilinoanthraquinone
CID 88001
Disperse Blue 26
CID 19729
Sudan Green
CID 327052
Benzamide, N,N'-(9,10-dihydro-4-hydroxy-9,10-dioxo-1,5-anthracenediyl)bis-
CID 96484
1-Amino-5,8-dihydroxy-4-((2-((2-hydroxyethyl)amino)ethyl)amino)anthracene-9,10-dione
CID 13276605
1,4-Dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione hydrochloride
CID 5458171

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-ethylhexylamino)-5,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 1,4-bis(2-ethylhexylamino)-5,8-dihydroxyanthracene-9,10-dione (CID 23062166) is 1,4-bis(2-ethylhexylamino)-5,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 1,4-bis(2-ethylhexylamino)-5,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 1,4-bis(2-ethylhexylamino)-5,8-dihydroxyanthracene-9,10-dione is CCCCC(CC)CNc1ccc(NCC(CC)CCCC)c2c1C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 1,4-bis(2-ethylhexylamino)-5,8-dihydroxyanthracene-9,10-dione?
The InChIKey is HJPZLFBZKDXVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-5-9-11-19(7-3)17-31-21-13-14-22(32-18-20(8-4)12-10-6-2)26-25(21)29(35)27-23(33)15-16-24(34)28(27)30(26)36/h13-16,19-20,31-34H,5-12,17-18H2,1-4H3.
What are the key properties of 1,4-bis(2-ethylhexylamino)-5,8-dihydroxyanthracene-9,10-dione?
1,4-bis(2-ethylhexylamino)-5,8-dihydroxyanthracene-9,10-dione has a molecular weight of 494.68 g/mol, XLogP of 7.13, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-ethylhexylamino)-5,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 23062166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).