9-[3-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-2,4-dihydroxycyclobutyl]-10-[ethyl(methyl)amino]anthracene-1,8-diol

C39H42N4O4 — CID 155054037

IUPAC9-[3-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-2,4-dihydroxycyclobutyl]-10-[ethyl(methyl)amino]anthracene-1,8-diol
SMILESCCN(C)c1c2cccc(O)c2c(C2C(O)C(c3c4c(N)cccc4c(N(CC)CC)c4cccc(N)c34)C2O)c2c(O)cccc12
InChIInChI=1S/C39H42N4O4/c1-5-42(4)36-22-14-10-18-26(44)30(22)33(31-23(36)15-11-19-27(31)45)35-38(46)34(39(35)47)32-28-20(12-8-16-24(28)40)37(43(6-2)7-3)21-13-9-17-25(41)29(21)32/h8-19,34-35,38-39,44-47H,5-7,40-41H2,1-4H3
InChIKeyGFGUIAFSHURHOB-UHFFFAOYSA-N
MW630.79 g/mol
LogP6.78
Rot. Bonds7

About 9-[3-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-2,4-dihydroxycyclobutyl]-10-[ethyl(methyl)amino]anthracene-1,8-diol

9-[3-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-2,4-dihydroxycyclobutyl]-10-[ethyl(methyl)amino]anthracene-1,8-diol (PubChem CID 155054037) has the molecular formula C39H42N4O4 and a molecular weight of 630.79 g/mol. Its IUPAC name is 9-[3-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-2,4-dihydroxycyclobutyl]-10-[ethyl(methyl)amino]anthracene-1,8-diol.

Molecular Properties

Compound Name9-[3-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-2,4-dihydroxycyclobutyl]-10-[ethyl(methyl)amino]anthracene-1,8-diol
PubChem CID155054037
Molecular FormulaC39H42N4O4
Molecular Weight630.79 g/mol
Exact Mass630.32
IUPAC Name9-[3-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-2,4-dihydroxycyclobutyl]-10-[ethyl(methyl)amino]anthracene-1,8-diol
SMILESCCN(C)c1c2cccc(O)c2c(C2C(O)C(c3c4c(N)cccc4c(N(CC)CC)c4cccc(N)c34)C2O)c2c(O)cccc12
InChIInChI=1S/C39H42N4O4/c1-5-42(4)36-22-14-10-18-26(44)30(22)33(31-23(36)15-11-19-27(31)45)35-38(46)34(39(35)47)32-28-20(12-8-16-24(28)40)37(43(6-2)7-3)21-13-9-17-25(41)29(21)32/h8-19,34-35,38-39,44-47H,5-7,40-41H2,1-4H3
InChIKeyGFGUIAFSHURHOB-UHFFFAOYSA-N
XLogP6.78
TPSA139.44 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 56.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-2,4-dihydroxycyclobutyl]-10-[ethyl(methyl)amino]anthracene-1,8-diol?
The IUPAC name of 9-[3-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-2,4-dihydroxycyclobutyl]-10-[ethyl(methyl)amino]anthracene-1,8-diol (CID 155054037) is 9-[3-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-2,4-dihydroxycyclobutyl]-10-[ethyl(methyl)amino]anthracene-1,8-diol.
What is the SMILES notation for 9-[3-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-2,4-dihydroxycyclobutyl]-10-[ethyl(methyl)amino]anthracene-1,8-diol?
The canonical SMILES for 9-[3-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-2,4-dihydroxycyclobutyl]-10-[ethyl(methyl)amino]anthracene-1,8-diol is CCN(C)c1c2cccc(O)c2c(C2C(O)C(c3c4c(N)cccc4c(N(CC)CC)c4cccc(N)c34)C2O)c2c(O)cccc12.
What is the InChIKey of 9-[3-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-2,4-dihydroxycyclobutyl]-10-[ethyl(methyl)amino]anthracene-1,8-diol?
The InChIKey is GFGUIAFSHURHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O4/c1-5-42(4)36-22-14-10-18-26(44)30(22)33(31-23(36)15-11-19-27(31)45)35-38(46)34(39(35)47)32-28-20(12-8-16-24(28)40)37(43(6-2)7-3)21-13-9-17-25(41)29(21)32/h8-19,34-35,38-39,44-47H,5-7,40-41H2,1-4H3.
What are the key properties of 9-[3-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-2,4-dihydroxycyclobutyl]-10-[ethyl(methyl)amino]anthracene-1,8-diol?
9-[3-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-2,4-dihydroxycyclobutyl]-10-[ethyl(methyl)amino]anthracene-1,8-diol has a molecular weight of 630.79 g/mol, XLogP of 6.78, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-2,4-dihydroxycyclobutyl]-10-[ethyl(methyl)amino]anthracene-1,8-diol is sourced from PubChem (CID 155054037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).