butoxy-dibutyl-(3-sulfooxypropyl)azanium

C15H34NO5S+ — CID 147701847

IUPACbutoxy-dibutyl-(3-sulfooxypropyl)azanium
SMILESCCCCO[N+](CCCC)(CCCC)CCCOS(=O)(=O)O
InChIInChI=1S/C15H33NO5S/c1-4-7-11-16(12-8-5-2,20-14-9-6-3)13-10-15-21-22(17,18)19/h4-15H2,1-3H3/p+1
InChIKeyVWFPLVRMMVZDDM-UHFFFAOYSA-O
MW340.51 g/mol
LogP3.34
Rot. Bonds15

About butoxy-dibutyl-(3-sulfooxypropyl)azanium

butoxy-dibutyl-(3-sulfooxypropyl)azanium (PubChem CID 147701847) has the molecular formula C15H34NO5S+ and a molecular weight of 340.51 g/mol. Its IUPAC name is butoxy-dibutyl-(3-sulfooxypropyl)azanium.

Molecular Properties

Compound Namebutoxy-dibutyl-(3-sulfooxypropyl)azanium
PubChem CID147701847
Molecular FormulaC15H34NO5S+
Molecular Weight340.51 g/mol
Exact Mass340.22
IUPAC Namebutoxy-dibutyl-(3-sulfooxypropyl)azanium
SMILESCCCCO[N+](CCCC)(CCCC)CCCOS(=O)(=O)O
InChIInChI=1S/C15H33NO5S/c1-4-7-11-16(12-8-5-2,20-14-9-6-3)13-10-15-21-22(17,18)19/h4-15H2,1-3H3/p+1
InChIKeyVWFPLVRMMVZDDM-UHFFFAOYSA-O
XLogP3.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

butyl hydrogen sulfate;phosphane
CID 173112718
butyl hydrogen sulfate;hydrazine
CID 88762415
butyl hydrogen sulfate;heptane
CID 175360663
butyl hydrogen sulfate;ethoxyethane
CID 89261917
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064
tridecyl hydrogen sulfate;hydrate
CID 88668618
azanium decyl hydrogen sulfate
CID 21115891
CID 170845374
CID 170845374

Frequently Asked Questions

What is the IUPAC name of butoxy-dibutyl-(3-sulfooxypropyl)azanium?
The IUPAC name of butoxy-dibutyl-(3-sulfooxypropyl)azanium (CID 147701847) is butoxy-dibutyl-(3-sulfooxypropyl)azanium.
What is the SMILES notation for butoxy-dibutyl-(3-sulfooxypropyl)azanium?
The canonical SMILES for butoxy-dibutyl-(3-sulfooxypropyl)azanium is CCCCO[N+](CCCC)(CCCC)CCCOS(=O)(=O)O.
What is the InChIKey of butoxy-dibutyl-(3-sulfooxypropyl)azanium?
The InChIKey is VWFPLVRMMVZDDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H33NO5S/c1-4-7-11-16(12-8-5-2,20-14-9-6-3)13-10-15-21-22(17,18)19/h4-15H2,1-3H3/p+1.
What are the key properties of butoxy-dibutyl-(3-sulfooxypropyl)azanium?
butoxy-dibutyl-(3-sulfooxypropyl)azanium has a molecular weight of 340.51 g/mol, XLogP of 3.34, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butoxy-dibutyl-(3-sulfooxypropyl)azanium is sourced from PubChem (CID 147701847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).