methyl hydrogen sulfate;octadecan-1-amine

C19H43NO4S — CID 173395931

IUPACmethyl hydrogen sulfate;octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN.COS(=O)(=O)O
InChIInChI=1S/C18H39N.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-5-6(2,3)4/h2-19H2,1H3;1H3,(H,2,3,4)
InChIKeyRBSQOIVVISYSKC-UHFFFAOYSA-N
MW381.62 g/mol
LogP5.64
Rot. Bonds17

About methyl hydrogen sulfate;octadecan-1-amine

methyl hydrogen sulfate;octadecan-1-amine (PubChem CID 173395931) has the molecular formula C19H43NO4S and a molecular weight of 381.62 g/mol. Its IUPAC name is methyl hydrogen sulfate;octadecan-1-amine.

Molecular Properties

Compound Namemethyl hydrogen sulfate;octadecan-1-amine
PubChem CID173395931
Molecular FormulaC19H43NO4S
Molecular Weight381.62 g/mol
Exact Mass381.29
IUPAC Namemethyl hydrogen sulfate;octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN.COS(=O)(=O)O
InChIInChI=1S/C18H39N.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-5-6(2,3)4/h2-19H2,1H3;1H3,(H,2,3,4)
InChIKeyRBSQOIVVISYSKC-UHFFFAOYSA-N
XLogP5.64
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.62
LogP ≤ 55.64
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

methyl hydrogen sulfate;pentan-1-amine
CID 173267345
bis(nonan-1-amine);sulfuric acid
CID 3055201
dimethyl sulfate;octadecan-1-amine
CID 174658904
azane;dodecan-1-amine;sulfuric acid
CID 173110292
dodecan-1-amine;dodecyl hydrogen sulfate
CID 159139860
methyl hydrogen sulfate;N-methyltetradecan-1-amine
CID 173229192
bis(nonan-1-amine);sulfate
CID 21153128
methyl hydrogen sulfate;2-methylnonadecan-2-amine
CID 173392018
dodecan-1-amine;hydroxylamine
CID 175960605
butane-1,4-diamine;hexan-1-amine
CID 162097736
dotetracontan-1-amine
CID 14550497
decan-1-amine;hexan-1-amine
CID 162216125

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;octadecan-1-amine?
The IUPAC name of methyl hydrogen sulfate;octadecan-1-amine (CID 173395931) is methyl hydrogen sulfate;octadecan-1-amine.
What is the SMILES notation for methyl hydrogen sulfate;octadecan-1-amine?
The canonical SMILES for methyl hydrogen sulfate;octadecan-1-amine is CCCCCCCCCCCCCCCCCCN.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;octadecan-1-amine?
The InChIKey is RBSQOIVVISYSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.CH4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-5-6(2,3)4/h2-19H2,1H3;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;octadecan-1-amine?
methyl hydrogen sulfate;octadecan-1-amine has a molecular weight of 381.62 g/mol, XLogP of 5.64, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;octadecan-1-amine is sourced from PubChem (CID 173395931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).