bis(N,N-dimethylaniline);bis(N,N-dimethylmethanamine);ethane;toluene

C53H94N4 — CID 159937549

IUPACbis(N,N-dimethylaniline);bis(N,N-dimethylmethanamine);ethane;toluene
SMILESCC.CC.CC.CC.CC.CN(C)C.CN(C)C.CN(C)c1ccccc1.CN(C)c1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/2C8H11N.3C7H8.2C3H9N.5C2H6/c2*1-9(2)8-6-4-3-5-7-8;3*1-7-5-3-2-4-6-7;2*1-4(2)3;5*1-2/h2*3-7H,1-2H3;3*2-6H,1H3;2*1-3H3;5*1-2H3
InChIKeyOALISRGQOYLVOW-UHFFFAOYSA-N
MW787.36 g/mol
LogP14.98
Rot. Bonds2

About bis(N,N-dimethylaniline);bis(N,N-dimethylmethanamine);ethane;toluene

bis(N,N-dimethylaniline);bis(N,N-dimethylmethanamine);ethane;toluene (PubChem CID 159937549) has the molecular formula C53H94N4 and a molecular weight of 787.36 g/mol. Its IUPAC name is bis(N,N-dimethylaniline);bis(N,N-dimethylmethanamine);ethane;toluene.

Molecular Properties

Compound Namebis(N,N-dimethylaniline);bis(N,N-dimethylmethanamine);ethane;toluene
PubChem CID159937549
Molecular FormulaC53H94N4
Molecular Weight787.36 g/mol
Exact Mass786.75
IUPAC Namebis(N,N-dimethylaniline);bis(N,N-dimethylmethanamine);ethane;toluene
SMILESCC.CC.CC.CC.CC.CN(C)C.CN(C)C.CN(C)c1ccccc1.CN(C)c1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/2C8H11N.3C7H8.2C3H9N.5C2H6/c2*1-9(2)8-6-4-3-5-7-8;3*1-7-5-3-2-4-6-7;2*1-4(2)3;5*1-2/h2*3-7H,1-2H3;3*2-6H,1H3;2*1-3H3;5*1-2H3
InChIKeyOALISRGQOYLVOW-UHFFFAOYSA-N
XLogP14.98
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.36
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethylaniline);bis(N,N-dimethylmethanamine);ethane;toluene?
The IUPAC name of bis(N,N-dimethylaniline);bis(N,N-dimethylmethanamine);ethane;toluene (CID 159937549) is bis(N,N-dimethylaniline);bis(N,N-dimethylmethanamine);ethane;toluene.
What is the SMILES notation for bis(N,N-dimethylaniline);bis(N,N-dimethylmethanamine);ethane;toluene?
The canonical SMILES for bis(N,N-dimethylaniline);bis(N,N-dimethylmethanamine);ethane;toluene is CC.CC.CC.CC.CC.CN(C)C.CN(C)C.CN(C)c1ccccc1.CN(C)c1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of bis(N,N-dimethylaniline);bis(N,N-dimethylmethanamine);ethane;toluene?
The InChIKey is OALISRGQOYLVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H11N.3C7H8.2C3H9N.5C2H6/c2*1-9(2)8-6-4-3-5-7-8;3*1-7-5-3-2-4-6-7;2*1-4(2)3;5*1-2/h2*3-7H,1-2H3;3*2-6H,1H3;2*1-3H3;5*1-2H3.
What are the key properties of bis(N,N-dimethylaniline);bis(N,N-dimethylmethanamine);ethane;toluene?
bis(N,N-dimethylaniline);bis(N,N-dimethylmethanamine);ethane;toluene has a molecular weight of 787.36 g/mol, XLogP of 14.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethylaniline);bis(N,N-dimethylmethanamine);ethane;toluene is sourced from PubChem (CID 159937549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).