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

C21H47NO4S — CID 173131261

IUPAC2,3-dimethylundecan-2-amine;2-ethylhexyl hydrogen sulfate
SMILESCCCCC(CC)COS(=O)(=O)O.CCCCCCCCC(C)C(C)(C)N
InChIInChI=1S/C13H29N.C8H18O4S/c1-5-6-7-8-9-10-11-12(2)13(3,4)14;1-3-5-6-8(4-2)7-12-13(9,10)11/h12H,5-11,14H2,1-4H3;8H,3-7H2,1-2H3,(H,9,10,11)
InChIKeyGMIAIDWJYZQNPR-UHFFFAOYSA-N
MW409.68 g/mol
LogP6.13
Rot. Bonds15

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

2,3-dimethylundecan-2-amine;2-ethylhexyl hydrogen sulfate (PubChem CID 173131261) has the molecular formula C21H47NO4S and a molecular weight of 409.68 g/mol. Its IUPAC name is 2,3-dimethylundecan-2-amine;2-ethylhexyl hydrogen sulfate.

Molecular Properties

Compound Name2,3-dimethylundecan-2-amine;2-ethylhexyl hydrogen sulfate
PubChem CID173131261
Molecular FormulaC21H47NO4S
Molecular Weight409.68 g/mol
Exact Mass409.32
IUPAC Name2,3-dimethylundecan-2-amine;2-ethylhexyl hydrogen sulfate
SMILESCCCCC(CC)COS(=O)(=O)O.CCCCCCCCC(C)C(C)(C)N
InChIInChI=1S/C13H29N.C8H18O4S/c1-5-6-7-8-9-10-11-12(2)13(3,4)14;1-3-5-6-8(4-2)7-12-13(9,10)11/h12H,5-11,14H2,1-4H3;8H,3-7H2,1-2H3,(H,9,10,11)
InChIKeyGMIAIDWJYZQNPR-UHFFFAOYSA-N
XLogP6.13
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.68
LogP ≤ 56.13
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 2,3-dimethylundecan-2-amine;2-ethylhexyl hydrogen sulfate?
The IUPAC name of 2,3-dimethylundecan-2-amine;2-ethylhexyl hydrogen sulfate (CID 173131261) is 2,3-dimethylundecan-2-amine;2-ethylhexyl hydrogen sulfate.
What is the SMILES notation for 2,3-dimethylundecan-2-amine;2-ethylhexyl hydrogen sulfate?
The canonical SMILES for 2,3-dimethylundecan-2-amine;2-ethylhexyl hydrogen sulfate is CCCCC(CC)COS(=O)(=O)O.CCCCCCCCC(C)C(C)(C)N.
What is the InChIKey of 2,3-dimethylundecan-2-amine;2-ethylhexyl hydrogen sulfate?
The InChIKey is GMIAIDWJYZQNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N.C8H18O4S/c1-5-6-7-8-9-10-11-12(2)13(3,4)14;1-3-5-6-8(4-2)7-12-13(9,10)11/h12H,5-11,14H2,1-4H3;8H,3-7H2,1-2H3,(H,9,10,11).
What are the key properties of 2,3-dimethylundecan-2-amine;2-ethylhexyl hydrogen sulfate?
2,3-dimethylundecan-2-amine;2-ethylhexyl hydrogen sulfate has a molecular weight of 409.68 g/mol, XLogP of 6.13, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylundecan-2-amine;2-ethylhexyl hydrogen sulfate is sourced from PubChem (CID 173131261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).