2,4-bis[10-(dipropylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diolate

C44H48N2O4-2 — CID 154619783

IUPAC2,4-bis[10-(dipropylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diolate
SMILESCCCN(CCC)c1c2ccccc2c(C2C([O-])C(c3c4ccccc4c(N(CCC)CCC)c4cccc(O)c34)C2[O-])c2c(O)cccc12
InChIInChI=1S/C44H48N2O4/c1-5-23-45(24-6-2)41-29-17-11-9-15-27(29)37(35-31(41)19-13-21-33(35)47)39-43(49)40(44(39)50)38-28-16-10-12-18-30(28)42(46(25-7-3)26-8-4)32-20-14-22-34(48)36(32)38/h9-22,39-40,43-44,47-48H,5-8,23-26H2,1-4H3/q-2
InChIKeyFVLJIYLBRCSFOE-UHFFFAOYSA-N
MW668.88 g/mol
LogP8.30
Rot. Bonds12

About 2,4-bis[10-(dipropylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diolate

2,4-bis[10-(dipropylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diolate (PubChem CID 154619783) has the molecular formula C44H48N2O4-2 and a molecular weight of 668.88 g/mol. Its IUPAC name is 2,4-bis[10-(dipropylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2,4-bis[10-(dipropylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diolate
PubChem CID154619783
Molecular FormulaC44H48N2O4-2
Molecular Weight668.88 g/mol
Exact Mass668.36
IUPAC Name2,4-bis[10-(dipropylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diolate
SMILESCCCN(CCC)c1c2ccccc2c(C2C([O-])C(c3c4ccccc4c(N(CCC)CCC)c4cccc(O)c34)C2[O-])c2c(O)cccc12
InChIInChI=1S/C44H48N2O4/c1-5-23-45(24-6-2)41-29-17-11-9-15-27(29)37(35-31(41)19-13-21-33(35)47)39-43(49)40(44(39)50)38-28-16-10-12-18-30(28)42(46(25-7-3)26-8-4)32-20-14-22-34(48)36(32)38/h9-22,39-40,43-44,47-48H,5-8,23-26H2,1-4H3/q-2
InChIKeyFVLJIYLBRCSFOE-UHFFFAOYSA-N
XLogP8.30
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.88
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis[10-(dioctylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol
CID 154619762
2-[10-(diethylamino)anthracen-9-yl]-4-[10-(diethylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diol
CID 154619934
2-[1,8-diamino-10-(dimethylamino)anthracen-9-yl]-4-[10-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diolate
CID 154619613
2,4-bis[10-(dibutylamino)anthracen-9-yl]cyclobutane-1,3-diol
CID 154619670
2,4-bis[1,8-diamino-10-(dipentylamino)anthracen-9-yl]cyclobutane-1,3-diol
CID 154620085
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-(diethylamino)anthracen-9-yl]cyclobutane-1,3-diol
CID 154619768
9-N,9-N,10-N,10-N-tetraethylanthracene-9,10-diamine
CID 14265487
3-methyl-2-N,2-N-dipropylbenzene-1,2-diamine
CID 115549884
1-(2,6-diethylphenyl)-3-methyl-N,N-dipropylisoquinolin-4-amine
CID 58994667
3-[4-(dipropylamino)-3-methylisoquinolin-1-yl]-2,4-difluorophenol
CID 58994721
2-(4-amino-N-propylanilino)-N-phenylacetamide
CID 63233780

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[10-(dipropylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diolate?
The IUPAC name of 2,4-bis[10-(dipropylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diolate (CID 154619783) is 2,4-bis[10-(dipropylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diolate.
What is the SMILES notation for 2,4-bis[10-(dipropylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diolate?
The canonical SMILES for 2,4-bis[10-(dipropylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diolate is CCCN(CCC)c1c2ccccc2c(C2C([O-])C(c3c4ccccc4c(N(CCC)CCC)c4cccc(O)c34)C2[O-])c2c(O)cccc12.
What is the InChIKey of 2,4-bis[10-(dipropylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diolate?
The InChIKey is FVLJIYLBRCSFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N2O4/c1-5-23-45(24-6-2)41-29-17-11-9-15-27(29)37(35-31(41)19-13-21-33(35)47)39-43(49)40(44(39)50)38-28-16-10-12-18-30(28)42(46(25-7-3)26-8-4)32-20-14-22-34(48)36(32)38/h9-22,39-40,43-44,47-48H,5-8,23-26H2,1-4H3/q-2.
What are the key properties of 2,4-bis[10-(dipropylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diolate?
2,4-bis[10-(dipropylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diolate has a molecular weight of 668.88 g/mol, XLogP of 8.30, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[10-(dipropylamino)-1-hydroxyanthracen-9-yl]cyclobutane-1,3-diolate is sourced from PubChem (CID 154619783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).