ethyl hydrogen sulfate;2-methylpentadecan-2-amine

C18H41NO4S — CID 173050211

IUPACethyl hydrogen sulfate;2-methylpentadecan-2-amine
SMILESCCCCCCCCCCCCCC(C)(C)N.CCOS(=O)(=O)O
InChIInChI=1S/C16H35N.C2H6O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2,3)17;1-2-6-7(3,4)5/h4-15,17H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeySVBHMQPSAXQGJV-UHFFFAOYSA-N
MW367.60 g/mol
LogP5.25
Rot. Bonds14

About ethyl hydrogen sulfate;2-methylpentadecan-2-amine

ethyl hydrogen sulfate;2-methylpentadecan-2-amine (PubChem CID 173050211) has the molecular formula C18H41NO4S and a molecular weight of 367.60 g/mol. Its IUPAC name is ethyl hydrogen sulfate;2-methylpentadecan-2-amine.

Molecular Properties

Compound Nameethyl hydrogen sulfate;2-methylpentadecan-2-amine
PubChem CID173050211
Molecular FormulaC18H41NO4S
Molecular Weight367.60 g/mol
Exact Mass367.28
IUPAC Nameethyl hydrogen sulfate;2-methylpentadecan-2-amine
SMILESCCCCCCCCCCCCCC(C)(C)N.CCOS(=O)(=O)O
InChIInChI=1S/C16H35N.C2H6O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2,3)17;1-2-6-7(3,4)5/h4-15,17H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeySVBHMQPSAXQGJV-UHFFFAOYSA-N
XLogP5.25
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.60
LogP ≤ 55.25
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;2-methylpentadecan-2-amine?
The IUPAC name of ethyl hydrogen sulfate;2-methylpentadecan-2-amine (CID 173050211) is ethyl hydrogen sulfate;2-methylpentadecan-2-amine.
What is the SMILES notation for ethyl hydrogen sulfate;2-methylpentadecan-2-amine?
The canonical SMILES for ethyl hydrogen sulfate;2-methylpentadecan-2-amine is CCCCCCCCCCCCCC(C)(C)N.CCOS(=O)(=O)O.
What is the InChIKey of ethyl hydrogen sulfate;2-methylpentadecan-2-amine?
The InChIKey is SVBHMQPSAXQGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N.C2H6O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2,3)17;1-2-6-7(3,4)5/h4-15,17H2,1-3H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethyl hydrogen sulfate;2-methylpentadecan-2-amine?
ethyl hydrogen sulfate;2-methylpentadecan-2-amine has a molecular weight of 367.60 g/mol, XLogP of 5.25, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hydrogen sulfate;2-methylpentadecan-2-amine is sourced from PubChem (CID 173050211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).