2,4-bis[1,8-diamino-10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diol

C40H46N6O2 — CID 154619768

IUPAC2,4-bis[1,8-diamino-10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diol
SMILESCCN(CC)c1c2cccc(N)c2c(C2C(O)C(c3c4c(N)cccc4c(N(CC)CC)c4cccc(N)c34)C2O)c2c(N)cccc12
InChIInChI=1S/C40H46N6O2/c1-5-45(6-2)37-21-13-9-17-25(41)29(21)33(30-22(37)14-10-18-26(30)42)35-39(47)36(40(35)48)34-31-23(15-11-19-27(31)43)38(46(7-3)8-4)24-16-12-20-28(44)32(24)34/h9-20,35-36,39-40,47-48H,5-8,41-44H2,1-4H3
InChIKeyKWKOECGQFNLPLP-UHFFFAOYSA-N
MW642.85 g/mol
LogP6.92
Rot. Bonds8

About 2,4-bis[1,8-diamino-10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diol

2,4-bis[1,8-diamino-10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diol (PubChem CID 154619768) has the molecular formula C40H46N6O2 and a molecular weight of 642.85 g/mol. Its IUPAC name is 2,4-bis[1,8-diamino-10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name2,4-bis[1,8-diamino-10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diol
PubChem CID154619768
Molecular FormulaC40H46N6O2
Molecular Weight642.85 g/mol
Exact Mass642.37
IUPAC Name2,4-bis[1,8-diamino-10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diol
SMILESCCN(CC)c1c2cccc(N)c2c(C2C(O)C(c3c4c(N)cccc4c(N(CC)CC)c4cccc(N)c34)C2O)c2c(N)cccc12
InChIInChI=1S/C40H46N6O2/c1-5-45(6-2)37-21-13-9-17-25(41)29(21)33(30-22(37)14-10-18-26(30)42)35-39(47)36(40(35)48)34-31-23(15-11-19-27(31)43)38(46(7-3)8-4)24-16-12-20-28(44)32(24)34/h9-20,35-36,39-40,47-48H,5-8,41-44H2,1-4H3
InChIKeyKWKOECGQFNLPLP-UHFFFAOYSA-N
XLogP6.92
TPSA151.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 56.92
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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Related Compounds

9-[3-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-2,4-dihydroxycyclobutyl]-10-[ethyl(methyl)amino]anthracene-1,8-diol
CID 155054037
2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol
CID 154620085
2-[1,8-diamino-10-(dimethylamino)anthracen-9-yl]-4-[10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diolate
CID 154619613
2-[10-(diethylamino)anthracen-9-yl]-4-[10-(diethylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol
CID 154619934
9-N,9-N,10-N,10-N-tetraethylanthracene-9,10-diamine
CID 14265487
2,4-bis[10-(dibutylamino)anthracen-9-yl]cyclobutane-1,3-diol
CID 154619670
2,4-bis[10-(dipropylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diolate
CID 154619783
1-N,1-N,2-N,2-N-tetraethylnaphthalene-1,2-diamine
CID 22107474
2-(2-amino-8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)-4-(8-azapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,11(16),12,14,17-heptaen-19-yl)cyclobutane-1,3-diol
CID 154619429
2-[1,8-diamino-10-(diethylamino)anthracen-9-yl]-3-(dicyanomethylidene)-4-(10-diethylazaniumylideneanthracen-9-ylidene)cyclobuten-1-olate
CID 155054257
3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid
CID 102995981
3-(2-amino-N-ethylanilino)-N-methylpropanamide
CID 62324074

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1,8-diamino-10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diol?
The IUPAC name of 2,4-bis[1,8-diamino-10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diol (CID 154619768) is 2,4-bis[1,8-diamino-10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diol.
What is the SMILES notation for 2,4-bis[1,8-diamino-10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diol?
The canonical SMILES for 2,4-bis[1,8-diamino-10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diol is CCN(CC)c1c2cccc(N)c2c(C2C(O)C(c3c4c(N)cccc4c(N(CC)CC)c4cccc(N)c34)C2O)c2c(N)cccc12.
What is the InChIKey of 2,4-bis[1,8-diamino-10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diol?
The InChIKey is KWKOECGQFNLPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N6O2/c1-5-45(6-2)37-21-13-9-17-25(41)29(21)33(30-22(37)14-10-18-26(30)42)35-39(47)36(40(35)48)34-31-23(15-11-19-27(31)43)38(46(7-3)8-4)24-16-12-20-28(44)32(24)34/h9-20,35-36,39-40,47-48H,5-8,41-44H2,1-4H3.
What are the key properties of 2,4-bis[1,8-diamino-10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diol?
2,4-bis[1,8-diamino-10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diol has a molecular weight of 642.85 g/mol, XLogP of 6.92, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[1,8-diamino-10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diol is sourced from PubChem (CID 154619768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).