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

C15H35NO5S — CID 173126763

IUPAC3-(2-methylundecan-2-ylamino)propyl hydrogen sulfate;hydrate
SMILESCCCCCCCCCC(C)(C)NCCCOS(=O)(=O)O.O
InChIInChI=1S/C15H33NO4S.H2O/c1-4-5-6-7-8-9-10-12-15(2,3)16-13-11-14-20-21(17,18)19;/h16H,4-14H2,1-3H3,(H,17,18,19);1H2
InChIKeyPEHYWYBRXVCZEH-UHFFFAOYSA-N
MW341.51 g/mol
LogP2.88
Rot. Bonds14

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

3-(2-methylundecan-2-ylamino)propyl hydrogen sulfate;hydrate (PubChem CID 173126763) has the molecular formula C15H35NO5S and a molecular weight of 341.51 g/mol. Its IUPAC name is 3-(2-methylundecan-2-ylamino)propyl hydrogen sulfate;hydrate.

Molecular Properties

Compound Name3-(2-methylundecan-2-ylamino)propyl hydrogen sulfate;hydrate
PubChem CID173126763
Molecular FormulaC15H35NO5S
Molecular Weight341.51 g/mol
Exact Mass341.22
IUPAC Name3-(2-methylundecan-2-ylamino)propyl hydrogen sulfate;hydrate
SMILESCCCCCCCCCC(C)(C)NCCCOS(=O)(=O)O.O
InChIInChI=1S/C15H33NO4S.H2O/c1-4-5-6-7-8-9-10-12-15(2,3)16-13-11-14-20-21(17,18)19;/h16H,4-14H2,1-3H3,(H,17,18,19);1H2
InChIKeyPEHYWYBRXVCZEH-UHFFFAOYSA-N
XLogP2.88
TPSA107.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.51
LogP ≤ 52.88
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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Related Compounds

ethyl hydrogen sulfate;N-ethyl-12-methyltridecan-1-amine
CID 170842792
2-Methyldecan-2-yl(3-sulfooxypropyl)azanium hydroxide
CID 87644344
2-Methylundecan-2-yl(3-sulfooxypropyl)azanium hydroxide
CID 87645615
3-(Dodecylamino)propyl hydrogen sulfate
CID 102483457
N-tert-butyldodecan-1-amine;ethyl hydrogen sulfate;hydrochloride
CID 135326194
Dimethyl(13-methylpentacosan-13-yl)azanium;ethyl sulfate
CID 140331625
Dodecyl-ethyl-(12-methyltridecyl)azanium;ethyl sulfate
CID 158874564
Dodecyl-ethyl-(2-methyltridecan-2-yl)azanium;ethyl sulfate
CID 160219979
N-tert-butyloctadecan-1-amine;ethyl hydrogen sulfate
CID 173027961
3-(2-Methyldecan-2-ylamino)propyl hydrogen sulfate;hydrate
CID 173126485
N-ethyldecan-1-amine;ethyl hydrogen sulfate
CID 173229277
N-tert-butylhexadecan-1-amine;ethyl hydrogen sulfate
CID 173521392

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylundecan-2-ylamino)propyl hydrogen sulfate;hydrate?
The IUPAC name of 3-(2-methylundecan-2-ylamino)propyl hydrogen sulfate;hydrate (CID 173126763) is 3-(2-methylundecan-2-ylamino)propyl hydrogen sulfate;hydrate.
What is the SMILES notation for 3-(2-methylundecan-2-ylamino)propyl hydrogen sulfate;hydrate?
The canonical SMILES for 3-(2-methylundecan-2-ylamino)propyl hydrogen sulfate;hydrate is CCCCCCCCCC(C)(C)NCCCOS(=O)(=O)O.O.
What is the InChIKey of 3-(2-methylundecan-2-ylamino)propyl hydrogen sulfate;hydrate?
The InChIKey is PEHYWYBRXVCZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NO4S.H2O/c1-4-5-6-7-8-9-10-12-15(2,3)16-13-11-14-20-21(17,18)19;/h16H,4-14H2,1-3H3,(H,17,18,19);1H2.
What are the key properties of 3-(2-methylundecan-2-ylamino)propyl hydrogen sulfate;hydrate?
3-(2-methylundecan-2-ylamino)propyl hydrogen sulfate;hydrate has a molecular weight of 341.51 g/mol, XLogP of 2.88, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylundecan-2-ylamino)propyl hydrogen sulfate;hydrate is sourced from PubChem (CID 173126763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).