methyl hydrogen sulfate;2-methylnonadecan-2-amine

C21H47NO4S — CID 173392018

IUPACmethyl hydrogen sulfate;2-methylnonadecan-2-amine
SMILESCCCCCCCCCCCCCCCCCC(C)(C)N.COS(=O)(=O)O
InChIInChI=1S/C20H43N.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)21;1-5-6(2,3)4/h4-19,21H2,1-3H3;1H3,(H,2,3,4)
InChIKeyAUZPWQQMEZAVKL-UHFFFAOYSA-N
MW409.68 g/mol
LogP6.42
Rot. Bonds17

About methyl hydrogen sulfate;2-methylnonadecan-2-amine

methyl hydrogen sulfate;2-methylnonadecan-2-amine (PubChem CID 173392018) has the molecular formula C21H47NO4S and a molecular weight of 409.68 g/mol. Its IUPAC name is methyl hydrogen sulfate;2-methylnonadecan-2-amine.

Molecular Properties

Compound Namemethyl hydrogen sulfate;2-methylnonadecan-2-amine
PubChem CID173392018
Molecular FormulaC21H47NO4S
Molecular Weight409.68 g/mol
Exact Mass409.32
IUPAC Namemethyl hydrogen sulfate;2-methylnonadecan-2-amine
SMILESCCCCCCCCCCCCCCCCCC(C)(C)N.COS(=O)(=O)O
InChIInChI=1S/C20H43N.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)21;1-5-6(2,3)4/h4-19,21H2,1-3H3;1H3,(H,2,3,4)
InChIKeyAUZPWQQMEZAVKL-UHFFFAOYSA-N
XLogP6.42
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.68
LogP ≤ 56.42
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'}

Analyze methyl hydrogen sulfate;2-methylnonadecan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpentacosan-2-amine;hydrochloride
CID 173079320
2-methylheptadecan-2-amine;dihydrobromide
CID 175361639
2-methyltricosan-2-amine;hydrochloride
CID 146444056
2-methylpentadecan-2-amine;hydroiodide
CID 175554566
2-methylnonacosan-2-amine;hydrobromide
CID 174437586
methyl hydrogen sulfate;octadecan-1-amine
CID 173395931
3-ethyl-3-hexadecylnonadecan-2-amine;methyl hydrogen sulfate
CID 173344410
13-dodecylpentacosan-13-amine;sulfuric acid
CID 173210525
8-heptylpentadecan-8-amine;sulfuric acid
CID 173205041
methyl hydrogen sulfate;pentan-1-amine
CID 173267345
4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine
CID 173459003
9-octylheptadecan-9-amine;octyl hydrogen sulfate
CID 173131161

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;2-methylnonadecan-2-amine?
The IUPAC name of methyl hydrogen sulfate;2-methylnonadecan-2-amine (CID 173392018) is methyl hydrogen sulfate;2-methylnonadecan-2-amine.
What is the SMILES notation for methyl hydrogen sulfate;2-methylnonadecan-2-amine?
The canonical SMILES for methyl hydrogen sulfate;2-methylnonadecan-2-amine is CCCCCCCCCCCCCCCCCC(C)(C)N.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;2-methylnonadecan-2-amine?
The InChIKey is AUZPWQQMEZAVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)21;1-5-6(2,3)4/h4-19,21H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;2-methylnonadecan-2-amine?
methyl hydrogen sulfate;2-methylnonadecan-2-amine has a molecular weight of 409.68 g/mol, XLogP of 6.42, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;2-methylnonadecan-2-amine is sourced from PubChem (CID 173392018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).