sodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide

C84H110N3NaO11 — CID 161118759

IUPACsodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide
SMILESCC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C.CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1OCc1ccccc1)C(C)C.CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1OCc1ccccc1)C(C)C.O=C(O)/C=C/C(=O)O.[Na+].[OH-]
InChIInChI=1S/2C29H37NO2.C22H31NO2.C4H4O4.Na.H2O/c2*1-22(2)30(23(3)4)18-17-27(26-13-9-6-10-14-26)28-19-25(20-31)15-16-29(28)32-21-24-11-7-5-8-12-24;1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25;5-3(6)1-2-4(7)8;;/h2*5-16,19,22-23,27,31H,17-18,20-21H2,1-4H3;5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3;1-2H,(H,5,6)(H,7,8);;1H2/q;;;;+1;/p-1/b;;;2-1+;;/t2*27-;20-;;;/m111.../s1
InChIKeyJNYGJMGVBNANEP-GJNDAXMISA-M
MW1360.80 g/mol
LogP13.86
Rot. Bonds32

About sodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide

sodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide (PubChem CID 161118759) has the molecular formula C84H110N3NaO11 and a molecular weight of 1360.80 g/mol. Its IUPAC name is sodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide.

Molecular Properties

Compound Namesodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide
PubChem CID161118759
Molecular FormulaC84H110N3NaO11
Molecular Weight1360.80 g/mol
Exact Mass1359.80
IUPAC Namesodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide
SMILESCC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C.CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1OCc1ccccc1)C(C)C.CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1OCc1ccccc1)C(C)C.O=C(O)/C=C/C(=O)O.[Na+].[OH-]
InChIInChI=1S/2C29H37NO2.C22H31NO2.C4H4O4.Na.H2O/c2*1-22(2)30(23(3)4)18-17-27(26-13-9-6-10-14-26)28-19-25(20-31)15-16-29(28)32-21-24-11-7-5-8-12-24;1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25;5-3(6)1-2-4(7)8;;/h2*5-16,19,22-23,27,31H,17-18,20-21H2,1-4H3;5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3;1-2H,(H,5,6)(H,7,8);;1H2/q;;;;+1;/p-1/b;;;2-1+;;/t2*27-;20-;;;/m111.../s1
InChIKeyJNYGJMGVBNANEP-GJNDAXMISA-M
XLogP13.86
TPSA213.70 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001360.80
LogP ≤ 513.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide with MolForge

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Related Compounds

but-2-enedioic acid;[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol
CID 71258122
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol
CID 15434420
2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;(E)-3-formyloxyprop-2-enoic acid
CID 157342055
but-2-enedioic acid;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate
CID 67240666
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 66574889
2-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethanol
CID 18357281
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-prop-2-enoxyphenyl]methanol
CID 130303258
(2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol
CID 86680237
(3R)-3-(5-ethyl-2-phenylmethoxyphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
CID 142644338
(1S)-1-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]ethane-1,2-diol
CID 57000314
lithium;alumane;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;hydride;methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate
CID 159737398
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate
CID 69343214

Frequently Asked Questions

What is the IUPAC name of sodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide?
The IUPAC name of sodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide (CID 161118759) is sodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide.
What is the SMILES notation for sodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide?
The canonical SMILES for sodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide is CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C.CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1OCc1ccccc1)C(C)C.CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1OCc1ccccc1)C(C)C.O=C(O)/C=C/C(=O)O.[Na+].[OH-].
What is the InChIKey of sodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide?
The InChIKey is JNYGJMGVBNANEP-GJNDAXMISA-M. The full InChI is InChI=1S/2C29H37NO2.C22H31NO2.C4H4O4.Na.H2O/c2*1-22(2)30(23(3)4)18-17-27(26-13-9-6-10-14-26)28-19-25(20-31)15-16-29(28)32-21-24-11-7-5-8-12-24;1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25;5-3(6)1-2-4(7)8;;/h2*5-16,19,22-23,27,31H,17-18,20-21H2,1-4H3;5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3;1-2H,(H,5,6)(H,7,8);;1H2/q;;;;+1;/p-1/b;;;2-1+;;/t2*27-;20-;;;/m111.../s1.
What are the key properties of sodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide?
sodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide has a molecular weight of 1360.80 g/mol, XLogP of 13.86, 32 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(E)-but-2-enedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;bis([3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol);hydroxide is sourced from PubChem (CID 161118759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).