bis(N,N-dimethylnonadecan-1-amine);sulfuric acid

C42H92N2O4S — CID 175167546

IUPACbis(N,N-dimethylnonadecan-1-amine);sulfuric acid
SMILESCCCCCCCCCCCCCCCCCCCN(C)C.CCCCCCCCCCCCCCCCCCCN(C)C.O=S(=O)(O)O
InChIInChI=1S/2C21H45N.H2O4S/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2)3;1-5(2,3)4/h2*4-21H2,1-3H3;(H2,1,2,3,4)
InChIKeyJJJQODHWGQNUER-UHFFFAOYSA-N
MW721.27 g/mol
LogP13.75
Rot. Bonds36

About bis(N,N-dimethylnonadecan-1-amine);sulfuric acid

bis(N,N-dimethylnonadecan-1-amine);sulfuric acid (PubChem CID 175167546) has the molecular formula C42H92N2O4S and a molecular weight of 721.27 g/mol. Its IUPAC name is bis(N,N-dimethylnonadecan-1-amine);sulfuric acid.

Molecular Properties

Compound Namebis(N,N-dimethylnonadecan-1-amine);sulfuric acid
PubChem CID175167546
Molecular FormulaC42H92N2O4S
Molecular Weight721.27 g/mol
Exact Mass720.68
IUPAC Namebis(N,N-dimethylnonadecan-1-amine);sulfuric acid
SMILESCCCCCCCCCCCCCCCCCCCN(C)C.CCCCCCCCCCCCCCCCCCCN(C)C.O=S(=O)(O)O
InChIInChI=1S/2C21H45N.H2O4S/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2)3;1-5(2,3)4/h2*4-21H2,1-3H3;(H2,1,2,3,4)
InChIKeyJJJQODHWGQNUER-UHFFFAOYSA-N
XLogP13.75
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.27
LogP ≤ 513.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyloctan-1-amine
CID 161279104
N,N-dimethylnonadecan-1-amine
CID 546994
N,N-dihexylhexan-1-amine;sulfuric acid
CID 172853690
bis(N,N-dihexylhexan-1-amine);sulfuric acid
CID 71357248
N,N-dimethylbutan-1-amine;methanesulfonic acid
CID 174158325
carbonic acid;N,N-dimethyldecan-1-amine
CID 174565539
N,N-dimethyldodecan-1-amine;hypobromous acid
CID 175692920
N,N-dimethyloctan-1-amine;trihydrochloride
CID 172784847
N,N-dimethyldecan-1-amine;ruthenium
CID 158300226
bis(N,N-dimethyloctan-1-amine);dodecane;dihydrobromide
CID 175534819
N,N-dimethylhexadecan-1-amine;hydrobromide
CID 71365203
borane;N,N-dimethylhexan-1-amine
CID 134905026

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethylnonadecan-1-amine);sulfuric acid?
The IUPAC name of bis(N,N-dimethylnonadecan-1-amine);sulfuric acid (CID 175167546) is bis(N,N-dimethylnonadecan-1-amine);sulfuric acid.
What is the SMILES notation for bis(N,N-dimethylnonadecan-1-amine);sulfuric acid?
The canonical SMILES for bis(N,N-dimethylnonadecan-1-amine);sulfuric acid is CCCCCCCCCCCCCCCCCCCN(C)C.CCCCCCCCCCCCCCCCCCCN(C)C.O=S(=O)(O)O.
What is the InChIKey of bis(N,N-dimethylnonadecan-1-amine);sulfuric acid?
The InChIKey is JJJQODHWGQNUER-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H45N.H2O4S/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2)3;1-5(2,3)4/h2*4-21H2,1-3H3;(H2,1,2,3,4).
What are the key properties of bis(N,N-dimethylnonadecan-1-amine);sulfuric acid?
bis(N,N-dimethylnonadecan-1-amine);sulfuric acid has a molecular weight of 721.27 g/mol, XLogP of 13.75, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethylnonadecan-1-amine);sulfuric acid is sourced from PubChem (CID 175167546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).