ethyl hydrogen sulfate;N-ethyl-12-methyltridecan-1-amine

C18H41NO4S — CID 170842792

IUPACethyl hydrogen sulfate;N-ethyl-12-methyltridecan-1-amine
SMILESCCNCCCCCCCCCCCC(C)C.CCOS(=O)(=O)O
InChIInChI=1S/C16H35N.C2H6O4S/c1-4-17-15-13-11-9-7-5-6-8-10-12-14-16(2)3;1-2-6-7(3,4)5/h16-17H,4-15H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyAEXBCJLFINZRJQ-UHFFFAOYSA-N
MW367.60 g/mol
LogP4.98
Rot. Bonds15

About ethyl hydrogen sulfate;N-ethyl-12-methyltridecan-1-amine

ethyl hydrogen sulfate;N-ethyl-12-methyltridecan-1-amine (PubChem CID 170842792) has the molecular formula C18H41NO4S and a molecular weight of 367.60 g/mol. Its IUPAC name is ethyl hydrogen sulfate;N-ethyl-12-methyltridecan-1-amine.

Molecular Properties

Compound Nameethyl hydrogen sulfate;N-ethyl-12-methyltridecan-1-amine
PubChem CID170842792
Molecular FormulaC18H41NO4S
Molecular Weight367.60 g/mol
Exact Mass367.28
IUPAC Nameethyl hydrogen sulfate;N-ethyl-12-methyltridecan-1-amine
SMILESCCNCCCCCCCCCCCC(C)C.CCOS(=O)(=O)O
InChIInChI=1S/C16H35N.C2H6O4S/c1-4-17-15-13-11-9-7-5-6-8-10-12-14-16(2)3;1-2-6-7(3,4)5/h16-17H,4-15H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyAEXBCJLFINZRJQ-UHFFFAOYSA-N
XLogP4.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.60
LogP ≤ 54.98
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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Frequently Asked Questions

What is the IUPAC name of ethyl hydrogen sulfate;N-ethyl-12-methyltridecan-1-amine?
The IUPAC name of ethyl hydrogen sulfate;N-ethyl-12-methyltridecan-1-amine (CID 170842792) is ethyl hydrogen sulfate;N-ethyl-12-methyltridecan-1-amine.
What is the SMILES notation for ethyl hydrogen sulfate;N-ethyl-12-methyltridecan-1-amine?
The canonical SMILES for ethyl hydrogen sulfate;N-ethyl-12-methyltridecan-1-amine is CCNCCCCCCCCCCCC(C)C.CCOS(=O)(=O)O.
What is the InChIKey of ethyl hydrogen sulfate;N-ethyl-12-methyltridecan-1-amine?
The InChIKey is AEXBCJLFINZRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N.C2H6O4S/c1-4-17-15-13-11-9-7-5-6-8-10-12-14-16(2)3;1-2-6-7(3,4)5/h16-17H,4-15H2,1-3H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethyl hydrogen sulfate;N-ethyl-12-methyltridecan-1-amine?
ethyl hydrogen sulfate;N-ethyl-12-methyltridecan-1-amine has a molecular weight of 367.60 g/mol, XLogP of 4.98, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hydrogen sulfate;N-ethyl-12-methyltridecan-1-amine is sourced from PubChem (CID 170842792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).