(3-amino-2-methylhexan-2-yl) hydrogen sulfate

C7H17NO4S — CID 151799354

IUPAC(3-amino-2-methylhexan-2-yl) hydrogen sulfate
SMILESCCCC(N)C(C)(C)OS(=O)(=O)O
InChIInChI=1S/C7H17NO4S/c1-4-5-6(8)7(2,3)12-13(9,10)11/h6H,4-5,8H2,1-3H3,(H,9,10,11)
InChIKeyRYGYZDPRAOTVSA-UHFFFAOYSA-N
MW211.28 g/mol
LogP0.71
Rot. Bonds5

About (3-amino-2-methylhexan-2-yl) hydrogen sulfate

(3-amino-2-methylhexan-2-yl) hydrogen sulfate (PubChem CID 151799354) has the molecular formula C7H17NO4S and a molecular weight of 211.28 g/mol. Its IUPAC name is (3-amino-2-methylhexan-2-yl) hydrogen sulfate.

Molecular Properties

Compound Name(3-amino-2-methylhexan-2-yl) hydrogen sulfate
PubChem CID151799354
Molecular FormulaC7H17NO4S
Molecular Weight211.28 g/mol
Exact Mass211.09
IUPAC Name(3-amino-2-methylhexan-2-yl) hydrogen sulfate
SMILESCCCC(N)C(C)(C)OS(=O)(=O)O
InChIInChI=1S/C7H17NO4S/c1-4-5-6(8)7(2,3)12-13(9,10)11/h6H,4-5,8H2,1-3H3,(H,9,10,11)
InChIKeyRYGYZDPRAOTVSA-UHFFFAOYSA-N
XLogP0.71
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-ethoxy-2-methylhexan-3-amine
CID 104932360
methyl 3-amino-2,2-dimethylhexanoate
CID 115014178
2-hydroxybutan-2-yl hydrogen sulfate;methanamine
CID 174633946
3-aminopentan-3-yl hydrogen sulfate
CID 88690327
2-fluorobutan-2-yl hydrogen sulfate
CID 87625275
pentan-2-yl hydrogen sulfate
CID 23335662
4,6-dipropylnonane-5,5-disulfonic acid
CID 89439471
2,2,3-trimethylheptane-3,4-diamine
CID 23202047
(3,8-diethyl-4-methyldodecan-3-yl) hydrogen sulfate
CID 141001871
N-(1-aminobutyl)hydroxylamine;trifluoromethanesulfonic acid
CID 157234368
3-ethoxy-3-methylheptan-4-amine
CID 116758519
(2R)-1,1,1-trifluoropentan-2-amine
CID 56604220

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-methylhexan-2-yl) hydrogen sulfate?
The IUPAC name of (3-amino-2-methylhexan-2-yl) hydrogen sulfate (CID 151799354) is (3-amino-2-methylhexan-2-yl) hydrogen sulfate.
What is the SMILES notation for (3-amino-2-methylhexan-2-yl) hydrogen sulfate?
The canonical SMILES for (3-amino-2-methylhexan-2-yl) hydrogen sulfate is CCCC(N)C(C)(C)OS(=O)(=O)O.
What is the InChIKey of (3-amino-2-methylhexan-2-yl) hydrogen sulfate?
The InChIKey is RYGYZDPRAOTVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO4S/c1-4-5-6(8)7(2,3)12-13(9,10)11/h6H,4-5,8H2,1-3H3,(H,9,10,11).
What are the key properties of (3-amino-2-methylhexan-2-yl) hydrogen sulfate?
(3-amino-2-methylhexan-2-yl) hydrogen sulfate has a molecular weight of 211.28 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methylhexan-2-yl) hydrogen sulfate is sourced from PubChem (CID 151799354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).