tris(butanedioic acid);bis(N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine)

C46H62N4O14 — CID 163339088

IUPACtris(butanedioic acid);bis(N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine)
SMILESCN(C)CCOC(C)(c1ccccc1)c1ccncc1.CN(C)CCOC(C)(c1ccccc1)c1ccncc1.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/2C17H22N2O.3C4H6O4/c2*1-17(20-14-13-19(2)3,15-7-5-4-6-8-15)16-9-11-18-12-10-16;3*5-3(6)1-2-4(7)8/h2*4-12H,13-14H2,1-3H3;3*1-2H2,(H,5,6)(H,7,8)
InChIKeyXDAUGVGVLYEYAQ-UHFFFAOYSA-N
MW895.02 g/mol
LogP5.65
Rot. Bonds21

About tris(butanedioic acid);bis(N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine)

tris(butanedioic acid);bis(N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine) (PubChem CID 163339088) has the molecular formula C46H62N4O14 and a molecular weight of 895.02 g/mol. Its IUPAC name is tris(butanedioic acid);bis(N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine).

Molecular Properties

Compound Nametris(butanedioic acid);bis(N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine)
PubChem CID163339088
Molecular FormulaC46H62N4O14
Molecular Weight895.02 g/mol
Exact Mass894.43
IUPAC Nametris(butanedioic acid);bis(N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine)
SMILESCN(C)CCOC(C)(c1ccccc1)c1ccncc1.CN(C)CCOC(C)(c1ccccc1)c1ccncc1.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/2C17H22N2O.3C4H6O4/c2*1-17(20-14-13-19(2)3,15-7-5-4-6-8-15)16-9-11-18-12-10-16;3*5-3(6)1-2-4(7)8/h2*4-12H,13-14H2,1-3H3;3*1-2H2,(H,5,6)(H,7,8)
InChIKeyXDAUGVGVLYEYAQ-UHFFFAOYSA-N
XLogP5.65
TPSA274.52 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500895.02
LogP ≤ 55.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tris(butanedioic acid);bis(N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine)?
The IUPAC name of tris(butanedioic acid);bis(N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine) (CID 163339088) is tris(butanedioic acid);bis(N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine).
What is the SMILES notation for tris(butanedioic acid);bis(N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine)?
The canonical SMILES for tris(butanedioic acid);bis(N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine) is CN(C)CCOC(C)(c1ccccc1)c1ccncc1.CN(C)CCOC(C)(c1ccccc1)c1ccncc1.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of tris(butanedioic acid);bis(N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine)?
The InChIKey is XDAUGVGVLYEYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H22N2O.3C4H6O4/c2*1-17(20-14-13-19(2)3,15-7-5-4-6-8-15)16-9-11-18-12-10-16;3*5-3(6)1-2-4(7)8/h2*4-12H,13-14H2,1-3H3;3*1-2H2,(H,5,6)(H,7,8).
What are the key properties of tris(butanedioic acid);bis(N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine)?
tris(butanedioic acid);bis(N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine) has a molecular weight of 895.02 g/mol, XLogP of 5.65, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(butanedioic acid);bis(N,N-dimethyl-2-(1-phenyl-1-pyridin-4-ylethoxy)ethanamine) is sourced from PubChem (CID 163339088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).