2-methylundecan-2-yl(3-sulfooxypropyl)azanium hydroxide

C15H35NO5S — CID 87645615

IUPAC2-methylundecan-2-yl(3-sulfooxypropyl)azanium hydroxide
SMILESCCCCCCCCCC(C)(C)[NH2+]CCCOS(=O)(=O)O.[OH-]
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
LogP2.50
Rot. Bonds14

About 2-methylundecan-2-yl(3-sulfooxypropyl)azanium hydroxide

2-methylundecan-2-yl(3-sulfooxypropyl)azanium hydroxide (PubChem CID 87645615) has the molecular formula C15H35NO5S and a molecular weight of 341.51 g/mol. Its IUPAC name is 2-methylundecan-2-yl(3-sulfooxypropyl)azanium hydroxide.

Molecular Properties

Compound Name2-methylundecan-2-yl(3-sulfooxypropyl)azanium hydroxide
PubChem CID87645615
Molecular FormulaC15H35NO5S
Molecular Weight341.51 g/mol
Exact Mass341.22
IUPAC Name2-methylundecan-2-yl(3-sulfooxypropyl)azanium hydroxide
SMILESCCCCCCCCCC(C)(C)[NH2+]CCCOS(=O)(=O)O.[OH-]
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
XLogP2.50
TPSA110.21 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 ≤ 52.50
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'}

Analyze 2-methylundecan-2-yl(3-sulfooxypropyl)azanium hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl hydrogen sulfate;N-ethyl-12-methyltridecan-1-amine
CID 170842792
2-Methyldecan-2-yl(3-sulfooxypropyl)azanium hydroxide
CID 87644344
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
3-(2-Methylundecan-2-ylamino)propyl hydrogen sulfate;hydrate
CID 173126763
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 2-methylundecan-2-yl(3-sulfooxypropyl)azanium hydroxide?
The IUPAC name of 2-methylundecan-2-yl(3-sulfooxypropyl)azanium hydroxide (CID 87645615) is 2-methylundecan-2-yl(3-sulfooxypropyl)azanium hydroxide.
What is the SMILES notation for 2-methylundecan-2-yl(3-sulfooxypropyl)azanium hydroxide?
The canonical SMILES for 2-methylundecan-2-yl(3-sulfooxypropyl)azanium hydroxide is CCCCCCCCCC(C)(C)[NH2+]CCCOS(=O)(=O)O.[OH-].
What is the InChIKey of 2-methylundecan-2-yl(3-sulfooxypropyl)azanium hydroxide?
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 2-methylundecan-2-yl(3-sulfooxypropyl)azanium hydroxide?
2-methylundecan-2-yl(3-sulfooxypropyl)azanium hydroxide has a molecular weight of 341.51 g/mol, XLogP of 2.50, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylundecan-2-yl(3-sulfooxypropyl)azanium hydroxide is sourced from PubChem (CID 87645615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).