N,N-dihexylhexan-1-amine;sulfuric acid

C18H41NO4S — CID 172853690

IUPACN,N-dihexylhexan-1-amine;sulfuric acid
SMILESCCCCCCN(CCCCCC)CCCCCC.O=S(=O)(O)O
InChIInChI=1S/C18H39N.H2O4S/c1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3;1-5(2,3)4/h4-18H2,1-3H3;(H2,1,2,3,4)
InChIKeyYKHZKHAHXLGXDV-UHFFFAOYSA-N
MW367.60 g/mol
LogP5.38
Rot. Bonds15

About N,N-dihexylhexan-1-amine;sulfuric acid

N,N-dihexylhexan-1-amine;sulfuric acid (PubChem CID 172853690) has the molecular formula C18H41NO4S and a molecular weight of 367.60 g/mol. Its IUPAC name is N,N-dihexylhexan-1-amine;sulfuric acid.

Molecular Properties

Compound NameN,N-dihexylhexan-1-amine;sulfuric acid
PubChem CID172853690
Molecular FormulaC18H41NO4S
Molecular Weight367.60 g/mol
Exact Mass367.28
IUPAC NameN,N-dihexylhexan-1-amine;sulfuric acid
SMILESCCCCCCN(CCCCCC)CCCCCC.O=S(=O)(O)O
InChIInChI=1S/C18H39N.H2O4S/c1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3;1-5(2,3)4/h4-18H2,1-3H3;(H2,1,2,3,4)
InChIKeyYKHZKHAHXLGXDV-UHFFFAOYSA-N
XLogP5.38
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.60
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

bis(N,N-dihexylhexan-1-amine);sulfuric acid
CID 71357248
3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid
CID 102039556
N,N-didecyltridecan-1-amine
CID 139723202
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dioctyloctan-1-amine
CID 14227
N,N-dihexyloctan-1-amine
CID 21418080
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dipentylhexadecan-1-amine
CID 139723811
sulfuric acid;tridecane
CID 91872702
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 N,N-dihexylhexan-1-amine;sulfuric acid?
The IUPAC name of N,N-dihexylhexan-1-amine;sulfuric acid (CID 172853690) is N,N-dihexylhexan-1-amine;sulfuric acid.
What is the SMILES notation for N,N-dihexylhexan-1-amine;sulfuric acid?
The canonical SMILES for N,N-dihexylhexan-1-amine;sulfuric acid is CCCCCCN(CCCCCC)CCCCCC.O=S(=O)(O)O.
What is the InChIKey of N,N-dihexylhexan-1-amine;sulfuric acid?
The InChIKey is YKHZKHAHXLGXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.H2O4S/c1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3;1-5(2,3)4/h4-18H2,1-3H3;(H2,1,2,3,4).
What are the key properties of N,N-dihexylhexan-1-amine;sulfuric acid?
N,N-dihexylhexan-1-amine;sulfuric acid has a molecular weight of 367.60 g/mol, XLogP of 5.38, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihexylhexan-1-amine;sulfuric acid is sourced from PubChem (CID 172853690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).