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

C36H80N2O4S — CID 71357248

IUPACbis(N,N-dihexylhexan-1-amine);sulfuric acid
SMILESCCCCCCN(CCCCCC)CCCCCC.CCCCCCN(CCCCCC)CCCCCC.O=S(=O)(O)O
InChIInChI=1S/2C18H39N.H2O4S/c2*1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3;1-5(2,3)4/h2*4-18H2,1-3H3;(H2,1,2,3,4)
InChIKeyYQLDYKKMZGNACU-UHFFFAOYSA-N
MW637.11 g/mol
LogP11.41
Rot. Bonds30

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

bis(N,N-dihexylhexan-1-amine);sulfuric acid (PubChem CID 71357248) has the molecular formula C36H80N2O4S and a molecular weight of 637.11 g/mol. Its IUPAC name is bis(N,N-dihexylhexan-1-amine);sulfuric acid.

Molecular Properties

Compound Namebis(N,N-dihexylhexan-1-amine);sulfuric acid
PubChem CID71357248
Molecular FormulaC36H80N2O4S
Molecular Weight637.11 g/mol
Exact Mass636.58
IUPAC Namebis(N,N-dihexylhexan-1-amine);sulfuric acid
SMILESCCCCCCN(CCCCCC)CCCCCC.CCCCCCN(CCCCCC)CCCCCC.O=S(=O)(O)O
InChIInChI=1S/2C18H39N.H2O4S/c2*1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3;1-5(2,3)4/h2*4-18H2,1-3H3;(H2,1,2,3,4)
InChIKeyYQLDYKKMZGNACU-UHFFFAOYSA-N
XLogP11.41
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.11
LogP ≤ 511.41
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-dihexylhexan-1-amine;sulfuric acid
CID 172853690
3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid
CID 102039556
N,N-didecyltridecan-1-amine
CID 139723202
sulfuric acid;tridecane
CID 91872702
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dihexyloctan-1-amine
CID 21418080
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dipentylhexadecan-1-amine
CID 139723811
N,N-dioctyloctan-1-amine
CID 14227
N-pentadecyl-N-pentylpentadecan-1-amine
CID 139722928
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dihexylhexan-1-amine);sulfuric acid?
The IUPAC name of bis(N,N-dihexylhexan-1-amine);sulfuric acid (CID 71357248) is bis(N,N-dihexylhexan-1-amine);sulfuric acid.
What is the SMILES notation for bis(N,N-dihexylhexan-1-amine);sulfuric acid?
The canonical SMILES for bis(N,N-dihexylhexan-1-amine);sulfuric acid is CCCCCCN(CCCCCC)CCCCCC.CCCCCCN(CCCCCC)CCCCCC.O=S(=O)(O)O.
What is the InChIKey of bis(N,N-dihexylhexan-1-amine);sulfuric acid?
The InChIKey is YQLDYKKMZGNACU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H39N.H2O4S/c2*1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3;1-5(2,3)4/h2*4-18H2,1-3H3;(H2,1,2,3,4).
What are the key properties of bis(N,N-dihexylhexan-1-amine);sulfuric acid?
bis(N,N-dihexylhexan-1-amine);sulfuric acid has a molecular weight of 637.11 g/mol, XLogP of 11.41, 30 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dihexylhexan-1-amine);sulfuric acid is sourced from PubChem (CID 71357248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).