bis(2-[[2-(dimethylamino)ethyl-[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate);bis(lanthanum(3+));bis(4-methylphenolate);oxolane

C74H106La2N4O10 — CID 139171710

IUPACbis(2-[[2-(dimethylamino)ethyl-[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate);bis(lanthanum(3+));bis(4-methylphenolate);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Cc1cc(C)c([O-])c(CN(CCN(C)C)Cc2cc(C)cc(C)c2[O-])c1.Cc1cc(C)c([O-])c(CN(CCN(C)C)Cc2cc(C)cc(C)c2[O-])c1.Cc1ccc([O-])cc1.Cc1ccc([O-])cc1.[La+3].[La+3]
InChIInChI=1S/2C22H32N2O2.2C7H8O.4C4H8O.2La/c2*1-15-9-17(3)21(25)19(11-15)13-24(8-7-23(5)6)14-20-12-16(2)10-18(4)22(20)26;2*1-6-2-4-7(8)5-3-6;4*1-2-4-5-3-1;;/h2*9-12,25-26H,7-8,13-14H2,1-6H3;2*2-5,8H,1H3;4*1-4H2;;/q;;;;;;;;2*+3/p-6
InChIKeyJHWSVAHRJSDABM-UHFFFAOYSA-H
MW1489.49 g/mol
LogP10.59
Rot. Bonds14

About bis(2-[[2-(dimethylamino)ethyl-[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate);bis(lanthanum(3+));bis(4-methylphenolate);oxolane

bis(2-[[2-(dimethylamino)ethyl-[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate);bis(lanthanum(3+));bis(4-methylphenolate);oxolane (PubChem CID 139171710) has the molecular formula C74H106La2N4O10 and a molecular weight of 1489.49 g/mol. Its IUPAC name is bis(2-[[2-(dimethylamino)ethyl-[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate);bis(lanthanum(3+));bis(4-methylphenolate);oxolane.

Molecular Properties

Compound Namebis(2-[[2-(dimethylamino)ethyl-[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate);bis(lanthanum(3+));bis(4-methylphenolate);oxolane
PubChem CID139171710
Molecular FormulaC74H106La2N4O10
Molecular Weight1489.49 g/mol
Exact Mass1488.60
IUPAC Namebis(2-[[2-(dimethylamino)ethyl-[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate);bis(lanthanum(3+));bis(4-methylphenolate);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Cc1cc(C)c([O-])c(CN(CCN(C)C)Cc2cc(C)cc(C)c2[O-])c1.Cc1cc(C)c([O-])c(CN(CCN(C)C)Cc2cc(C)cc(C)c2[O-])c1.Cc1ccc([O-])cc1.Cc1ccc([O-])cc1.[La+3].[La+3]
InChIInChI=1S/2C22H32N2O2.2C7H8O.4C4H8O.2La/c2*1-15-9-17(3)21(25)19(11-15)13-24(8-7-23(5)6)14-20-12-16(2)10-18(4)22(20)26;2*1-6-2-4-7(8)5-3-6;4*1-2-4-5-3-1;;/h2*9-12,25-26H,7-8,13-14H2,1-6H3;2*2-5,8H,1H3;4*1-4H2;;/q;;;;;;;;2*+3/p-6
InChIKeyJHWSVAHRJSDABM-UHFFFAOYSA-H
XLogP10.59
TPSA188.24 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001489.49
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Related Compounds

Bis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(cobalt(2+));bis(propan-2-one);bis(tetraphenylboranuide);dihydrate
CID 139064040
2-[[4,7-Bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate;ethoxyethane;uranium(3+)
CID 139123340
Benzene;bis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);bis(oxygen(2-));uranium
CID 139123344
Benzene;bis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);bis(oxygen(2-));uranium
CID 139123345
Bis(2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate);bis(2,2-dimethylpropanoate);bis(nickel(3+));tetrakis(oxygen(2-));bis(vanadium(4+))
CID 139127662
Dicopper bis(2-[[4-[(3,5-dimethyl-2-oxidophenyl)methyl]piperazin-1-yl]methyl]-4,6-dimethylphenolate)
CID 139130759
Tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]phenolate);ethoxyethane;hexakis(oxygen(2-));tetrakis(vanadium)
CID 139132339
2,4-Dimethyl-6-[[4,7,10-tris[(3,5-dimethyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;oxolane;uranium(4+)
CID 139143777
Dizinc;bis(2,6-bis[[2-hydroxyethyl(methyl)amino]methyl]-4-methylphenolate);bis(propan-2-one);bis(tetraphenylboranuide);dihydrate
CID 139143791
2,4-Ditert-butyl-6-[[4,7,10-tris[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;uranium(4+)
CID 139144062
Bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-[2-(diethylamino)ethyl]amino]methyl]phenolate);toluene;bis(ytterbium(2+))
CID 139149088
Bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);toluene;bis(ytterbium(2+))
CID 139149286

Frequently Asked Questions

What is the IUPAC name of bis(2-[[2-(dimethylamino)ethyl-[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate);bis(lanthanum(3+));bis(4-methylphenolate);oxolane?
The IUPAC name of bis(2-[[2-(dimethylamino)ethyl-[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate);bis(lanthanum(3+));bis(4-methylphenolate);oxolane (CID 139171710) is bis(2-[[2-(dimethylamino)ethyl-[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate);bis(lanthanum(3+));bis(4-methylphenolate);oxolane.
What is the SMILES notation for bis(2-[[2-(dimethylamino)ethyl-[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate);bis(lanthanum(3+));bis(4-methylphenolate);oxolane?
The canonical SMILES for bis(2-[[2-(dimethylamino)ethyl-[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate);bis(lanthanum(3+));bis(4-methylphenolate);oxolane is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Cc1cc(C)c([O-])c(CN(CCN(C)C)Cc2cc(C)cc(C)c2[O-])c1.Cc1cc(C)c([O-])c(CN(CCN(C)C)Cc2cc(C)cc(C)c2[O-])c1.Cc1ccc([O-])cc1.Cc1ccc([O-])cc1.[La+3].[La+3].
What is the InChIKey of bis(2-[[2-(dimethylamino)ethyl-[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate);bis(lanthanum(3+));bis(4-methylphenolate);oxolane?
The InChIKey is JHWSVAHRJSDABM-UHFFFAOYSA-H. The full InChI is InChI=1S/2C22H32N2O2.2C7H8O.4C4H8O.2La/c2*1-15-9-17(3)21(25)19(11-15)13-24(8-7-23(5)6)14-20-12-16(2)10-18(4)22(20)26;2*1-6-2-4-7(8)5-3-6;4*1-2-4-5-3-1;;/h2*9-12,25-26H,7-8,13-14H2,1-6H3;2*2-5,8H,1H3;4*1-4H2;;/q;;;;;;;;2*+3/p-6.
What are the key properties of bis(2-[[2-(dimethylamino)ethyl-[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate);bis(lanthanum(3+));bis(4-methylphenolate);oxolane?
bis(2-[[2-(dimethylamino)ethyl-[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate);bis(lanthanum(3+));bis(4-methylphenolate);oxolane has a molecular weight of 1489.49 g/mol, XLogP of 10.59, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[2-(dimethylamino)ethyl-[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate);bis(lanthanum(3+));bis(4-methylphenolate);oxolane is sourced from PubChem (CID 139171710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).