dodecan-1-amine;dodecyl hydrogen sulfate

C24H53NO4S — CID 159139860

IUPACdodecan-1-amine;dodecyl hydrogen sulfate
SMILESCCCCCCCCCCCCN.CCCCCCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C12H27N.C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-13H2,1H3;2-12H2,1H3,(H,13,14,15)
InChIKeyKHYRFSXRCOZEGB-UHFFFAOYSA-N
MW451.76 g/mol
LogP7.59
Rot. Bonds22

About dodecan-1-amine;dodecyl hydrogen sulfate

dodecan-1-amine;dodecyl hydrogen sulfate (PubChem CID 159139860) has the molecular formula C24H53NO4S and a molecular weight of 451.76 g/mol. Its IUPAC name is dodecan-1-amine;dodecyl hydrogen sulfate.

Molecular Properties

Compound Namedodecan-1-amine;dodecyl hydrogen sulfate
PubChem CID159139860
Molecular FormulaC24H53NO4S
Molecular Weight451.76 g/mol
Exact Mass451.37
IUPAC Namedodecan-1-amine;dodecyl hydrogen sulfate
SMILESCCCCCCCCCCCCN.CCCCCCCCCCCCOS(=O)(=O)O
InChIInChI=1S/C12H27N.C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-13H2,1H3;2-12H2,1H3,(H,13,14,15)
InChIKeyKHYRFSXRCOZEGB-UHFFFAOYSA-N
XLogP7.59
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.76
LogP ≤ 57.59
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

decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
tridecyl hydrogen sulfate;hydrate
CID 88668618
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064
CID 170845374
CID 170845374
azanium decyl hydrogen sulfate
CID 21115891
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
butyl hydrogen sulfate;heptane
CID 175360663
azane;N,N-dimethylmethanamine;octyl hydrogen sulfate
CID 174666846
potassium;dodecyl hydrogen sulfate;propane
CID 175112057

Frequently Asked Questions

What is the IUPAC name of dodecan-1-amine;dodecyl hydrogen sulfate?
The IUPAC name of dodecan-1-amine;dodecyl hydrogen sulfate (CID 159139860) is dodecan-1-amine;dodecyl hydrogen sulfate.
What is the SMILES notation for dodecan-1-amine;dodecyl hydrogen sulfate?
The canonical SMILES for dodecan-1-amine;dodecyl hydrogen sulfate is CCCCCCCCCCCCN.CCCCCCCCCCCCOS(=O)(=O)O.
What is the InChIKey of dodecan-1-amine;dodecyl hydrogen sulfate?
The InChIKey is KHYRFSXRCOZEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-13H2,1H3;2-12H2,1H3,(H,13,14,15).
What are the key properties of dodecan-1-amine;dodecyl hydrogen sulfate?
dodecan-1-amine;dodecyl hydrogen sulfate has a molecular weight of 451.76 g/mol, XLogP of 7.59, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-1-amine;dodecyl hydrogen sulfate is sourced from PubChem (CID 159139860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).