diazanium;1-hexadecoxyhexadecane;sulfate

C32H74N2O5S — CID 158502564

IUPACdiazanium;1-hexadecoxyhexadecane;sulfate
SMILESCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[NH4+].[NH4+]
InChIInChI=1S/C32H66O.2H3N.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;1-5(2,3)4/h3-32H2,1-2H3;2*1H3;(H2,1,2,3,4)
InChIKeyHKBNEMXAUZRCKQ-UHFFFAOYSA-N
MW599.02 g/mol
LogP11.38
Rot. Bonds30

About diazanium;1-hexadecoxyhexadecane;sulfate

diazanium;1-hexadecoxyhexadecane;sulfate (PubChem CID 158502564) has the molecular formula C32H74N2O5S and a molecular weight of 599.02 g/mol. Its IUPAC name is diazanium;1-hexadecoxyhexadecane;sulfate.

Molecular Properties

Compound Namediazanium;1-hexadecoxyhexadecane;sulfate
PubChem CID158502564
Molecular FormulaC32H74N2O5S
Molecular Weight599.02 g/mol
Exact Mass598.53
IUPAC Namediazanium;1-hexadecoxyhexadecane;sulfate
SMILESCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[NH4+].[NH4+]
InChIInChI=1S/C32H66O.2H3N.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;1-5(2,3)4/h3-32H2,1-2H3;2*1H3;(H2,1,2,3,4)
InChIKeyHKBNEMXAUZRCKQ-UHFFFAOYSA-N
XLogP11.38
TPSA162.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.02
LogP ≤ 511.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dialuminum;1-tetradecoxytetradecane;trisulfate
CID 173452231
zinc;1-dodecoxydodecane;sulfate
CID 23023257
disodium;1-tridecoxytridecane;sulfate
CID 57376278
disodium;1-hexadecoxyoctadecane;sulfate
CID 175155385
disodium;1-dodecoxydodecane;sulfuric acid;sulfate
CID 173313196
disodium;1-hexadecoxyhexadecane;oxirane;sulfate
CID 174533753
potassium 4-octoxybutyl sulfate
CID 23689427
2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 171151962
sodium 4-decoxybutyl sulfate
CID 23689434
potassium 4-decoxybutyl sulfate
CID 23689433
2-tridecoxyethyl sulfate
CID 123176891
2-octoxyethyl sulfate
CID 59378503

Frequently Asked Questions

What is the IUPAC name of diazanium;1-hexadecoxyhexadecane;sulfate?
The IUPAC name of diazanium;1-hexadecoxyhexadecane;sulfate (CID 158502564) is diazanium;1-hexadecoxyhexadecane;sulfate.
What is the SMILES notation for diazanium;1-hexadecoxyhexadecane;sulfate?
The canonical SMILES for diazanium;1-hexadecoxyhexadecane;sulfate is CCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;1-hexadecoxyhexadecane;sulfate?
The InChIKey is HKBNEMXAUZRCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66O.2H3N.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;1-5(2,3)4/h3-32H2,1-2H3;2*1H3;(H2,1,2,3,4).
What are the key properties of diazanium;1-hexadecoxyhexadecane;sulfate?
diazanium;1-hexadecoxyhexadecane;sulfate has a molecular weight of 599.02 g/mol, XLogP of 11.38, 30 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;1-hexadecoxyhexadecane;sulfate is sourced from PubChem (CID 158502564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).