3-(2-methyldecan-2-ylamino)propyl hydrogen sulfate;hydrate

C14H33NO5S — CID 173126485

IUPAC3-(2-methyldecan-2-ylamino)propyl hydrogen sulfate;hydrate
SMILESCCCCCCCCC(C)(C)NCCCOS(=O)(=O)O.O
InChIInChI=1S/C14H31NO4S.H2O/c1-4-5-6-7-8-9-11-14(2,3)15-12-10-13-19-20(16,17)18;/h15H,4-13H2,1-3H3,(H,16,17,18);1H2
InChIKeyNPMFXCDTAQIBLI-UHFFFAOYSA-N
MW327.49 g/mol
LogP2.49
Rot. Bonds13

About 3-(2-methyldecan-2-ylamino)propyl hydrogen sulfate;hydrate

3-(2-methyldecan-2-ylamino)propyl hydrogen sulfate;hydrate (PubChem CID 173126485) has the molecular formula C14H33NO5S and a molecular weight of 327.49 g/mol. Its IUPAC name is 3-(2-methyldecan-2-ylamino)propyl hydrogen sulfate;hydrate.

Molecular Properties

Compound Name3-(2-methyldecan-2-ylamino)propyl hydrogen sulfate;hydrate
PubChem CID173126485
Molecular FormulaC14H33NO5S
Molecular Weight327.49 g/mol
Exact Mass327.21
IUPAC Name3-(2-methyldecan-2-ylamino)propyl hydrogen sulfate;hydrate
SMILESCCCCCCCCC(C)(C)NCCCOS(=O)(=O)O.O
InChIInChI=1S/C14H31NO4S.H2O/c1-4-5-6-7-8-9-11-14(2,3)15-12-10-13-19-20(16,17)18;/h15H,4-13H2,1-3H3,(H,16,17,18);1H2
InChIKeyNPMFXCDTAQIBLI-UHFFFAOYSA-N
XLogP2.49
TPSA107.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 52.49
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 3-(2-methyldecan-2-ylamino)propyl hydrogen sulfate;hydrate?
The IUPAC name of 3-(2-methyldecan-2-ylamino)propyl hydrogen sulfate;hydrate (CID 173126485) is 3-(2-methyldecan-2-ylamino)propyl hydrogen sulfate;hydrate.
What is the SMILES notation for 3-(2-methyldecan-2-ylamino)propyl hydrogen sulfate;hydrate?
The canonical SMILES for 3-(2-methyldecan-2-ylamino)propyl hydrogen sulfate;hydrate is CCCCCCCCC(C)(C)NCCCOS(=O)(=O)O.O.
What is the InChIKey of 3-(2-methyldecan-2-ylamino)propyl hydrogen sulfate;hydrate?
The InChIKey is NPMFXCDTAQIBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO4S.H2O/c1-4-5-6-7-8-9-11-14(2,3)15-12-10-13-19-20(16,17)18;/h15H,4-13H2,1-3H3,(H,16,17,18);1H2.
What are the key properties of 3-(2-methyldecan-2-ylamino)propyl hydrogen sulfate;hydrate?
3-(2-methyldecan-2-ylamino)propyl hydrogen sulfate;hydrate has a molecular weight of 327.49 g/mol, XLogP of 2.49, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyldecan-2-ylamino)propyl hydrogen sulfate;hydrate is sourced from PubChem (CID 173126485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).