azane;6-methylheptyl hydrogen sulfate;hydrate

C8H23NO5S — CID 175169706

IUPACazane;6-methylheptyl hydrogen sulfate;hydrate
SMILESCC(C)CCCCCOS(=O)(=O)O.N.O
InChIInChI=1S/C8H18O4S.H3N.H2O/c1-8(2)6-4-3-5-7-12-13(9,10)11;;/h8H,3-7H2,1-2H3,(H,9,10,11);1H3;1H2
InChIKeyQBLJKJQIXXSWQZ-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.36
Rot. Bonds7

About azane;6-methylheptyl hydrogen sulfate;hydrate

azane;6-methylheptyl hydrogen sulfate;hydrate (PubChem CID 175169706) has the molecular formula C8H23NO5S and a molecular weight of 245.34 g/mol. Its IUPAC name is azane;6-methylheptyl hydrogen sulfate;hydrate.

Molecular Properties

Compound Nameazane;6-methylheptyl hydrogen sulfate;hydrate
PubChem CID175169706
Molecular FormulaC8H23NO5S
Molecular Weight245.34 g/mol
Exact Mass245.13
IUPAC Nameazane;6-methylheptyl hydrogen sulfate;hydrate
SMILESCC(C)CCCCCOS(=O)(=O)O.N.O
InChIInChI=1S/C8H18O4S.H3N.H2O/c1-8(2)6-4-3-5-7-12-13(9,10)11;;/h8H,3-7H2,1-2H3,(H,9,10,11);1H3;1H2
InChIKeyQBLJKJQIXXSWQZ-UHFFFAOYSA-N
XLogP1.36
TPSA130.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.36
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

6-methylheptyl hydrogen sulfate;hydrate
CID 175139560
sodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate
CID 160574165
2-aminobutan-1-ol;16-methylheptadecyl hydrogen sulfate
CID 175358776
6-methylheptyl methanesulfonate
CID 59379076
3,7,11,15-tetramethylhexadecyl hydrogen sulfate
CID 20659550
10-methylundecyl sulfamate
CID 175528818
tridecyl hydrogen sulfate;hydrate
CID 88668618
6-methylheptyl 6-methylheptane-1-sulfonate
CID 87243224
14-ethyloctadecyl hydrogen sulfate
CID 139778454
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
Sodiumn-tridecylsulphate
CID 131877406
azane;6-methylheptan-1-ol;sulfuric acid
CID 174550383

Frequently Asked Questions

What is the IUPAC name of azane;6-methylheptyl hydrogen sulfate;hydrate?
The IUPAC name of azane;6-methylheptyl hydrogen sulfate;hydrate (CID 175169706) is azane;6-methylheptyl hydrogen sulfate;hydrate.
What is the SMILES notation for azane;6-methylheptyl hydrogen sulfate;hydrate?
The canonical SMILES for azane;6-methylheptyl hydrogen sulfate;hydrate is CC(C)CCCCCOS(=O)(=O)O.N.O.
What is the InChIKey of azane;6-methylheptyl hydrogen sulfate;hydrate?
The InChIKey is QBLJKJQIXXSWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S.H3N.H2O/c1-8(2)6-4-3-5-7-12-13(9,10)11;;/h8H,3-7H2,1-2H3,(H,9,10,11);1H3;1H2.
What are the key properties of azane;6-methylheptyl hydrogen sulfate;hydrate?
azane;6-methylheptyl hydrogen sulfate;hydrate has a molecular weight of 245.34 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;6-methylheptyl hydrogen sulfate;hydrate is sourced from PubChem (CID 175169706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).