butyl hydrogen sulfate;2,3-dimethylundecan-2-amine

C17H39NO4S — CID 173131163

IUPACbutyl hydrogen sulfate;2,3-dimethylundecan-2-amine
SMILESCCCCCCCCC(C)C(C)(C)N.CCCCOS(=O)(=O)O
InChIInChI=1S/C13H29N.C4H10O4S/c1-5-6-7-8-9-10-11-12(2)13(3,4)14;1-2-3-4-8-9(5,6)7/h12H,5-11,14H2,1-4H3;2-4H2,1H3,(H,5,6,7)
InChIKeyXOEJXAXQRWXXPL-UHFFFAOYSA-N
MW353.57 g/mol
LogP4.72
Rot. Bonds12

About butyl hydrogen sulfate;2,3-dimethylundecan-2-amine

butyl hydrogen sulfate;2,3-dimethylundecan-2-amine (PubChem CID 173131163) has the molecular formula C17H39NO4S and a molecular weight of 353.57 g/mol. Its IUPAC name is butyl hydrogen sulfate;2,3-dimethylundecan-2-amine.

Molecular Properties

Compound Namebutyl hydrogen sulfate;2,3-dimethylundecan-2-amine
PubChem CID173131163
Molecular FormulaC17H39NO4S
Molecular Weight353.57 g/mol
Exact Mass353.26
IUPAC Namebutyl hydrogen sulfate;2,3-dimethylundecan-2-amine
SMILESCCCCCCCCC(C)C(C)(C)N.CCCCOS(=O)(=O)O
InChIInChI=1S/C13H29N.C4H10O4S/c1-5-6-7-8-9-10-11-12(2)13(3,4)14;1-2-3-4-8-9(5,6)7/h12H,5-11,14H2,1-4H3;2-4H2,1H3,(H,5,6,7)
InChIKeyXOEJXAXQRWXXPL-UHFFFAOYSA-N
XLogP4.72
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.57
LogP ≤ 54.72
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 butyl hydrogen sulfate;2,3-dimethylundecan-2-amine?
The IUPAC name of butyl hydrogen sulfate;2,3-dimethylundecan-2-amine (CID 173131163) is butyl hydrogen sulfate;2,3-dimethylundecan-2-amine.
What is the SMILES notation for butyl hydrogen sulfate;2,3-dimethylundecan-2-amine?
The canonical SMILES for butyl hydrogen sulfate;2,3-dimethylundecan-2-amine is CCCCCCCCC(C)C(C)(C)N.CCCCOS(=O)(=O)O.
What is the InChIKey of butyl hydrogen sulfate;2,3-dimethylundecan-2-amine?
The InChIKey is XOEJXAXQRWXXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N.C4H10O4S/c1-5-6-7-8-9-10-11-12(2)13(3,4)14;1-2-3-4-8-9(5,6)7/h12H,5-11,14H2,1-4H3;2-4H2,1H3,(H,5,6,7).
What are the key properties of butyl hydrogen sulfate;2,3-dimethylundecan-2-amine?
butyl hydrogen sulfate;2,3-dimethylundecan-2-amine has a molecular weight of 353.57 g/mol, XLogP of 4.72, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl hydrogen sulfate;2,3-dimethylundecan-2-amine is sourced from PubChem (CID 173131163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).