butyl-dihydroxy-(3-prop-2-enoyloxypropyl)azanium

C10H20NO4+ — CID 121348017

IUPACbutyl-dihydroxy-(3-prop-2-enoyloxypropyl)azanium
SMILESC=CC(=O)OCCC[N+](O)(O)CCCC
InChIInChI=1S/C10H20NO4/c1-3-5-7-11(13,14)8-6-9-15-10(12)4-2/h4,13-14H,2-3,5-9H2,1H3/q+1
InChIKeyPISPUKUDMXGNIR-UHFFFAOYSA-N
MW218.27 g/mol
LogP1.50
Rot. Bonds8

About butyl-dihydroxy-(3-prop-2-enoyloxypropyl)azanium

butyl-dihydroxy-(3-prop-2-enoyloxypropyl)azanium (PubChem CID 121348017) has the molecular formula C10H20NO4+ and a molecular weight of 218.27 g/mol. Its IUPAC name is butyl-dihydroxy-(3-prop-2-enoyloxypropyl)azanium.

Molecular Properties

Compound Namebutyl-dihydroxy-(3-prop-2-enoyloxypropyl)azanium
PubChem CID121348017
Molecular FormulaC10H20NO4+
Molecular Weight218.27 g/mol
Exact Mass218.14
IUPAC Namebutyl-dihydroxy-(3-prop-2-enoyloxypropyl)azanium
SMILESC=CC(=O)OCCC[N+](O)(O)CCCC
InChIInChI=1S/C10H20NO4/c1-3-5-7-11(13,14)8-6-9-15-10(12)4-2/h4,13-14H,2-3,5-9H2,1H3/q+1
InChIKeyPISPUKUDMXGNIR-UHFFFAOYSA-N
XLogP1.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

butyl(trimethyl)azanium;methane;prop-2-enoyl chloride;trimethyl(3-prop-2-enoyloxypropyl)azanium
CID 161073914
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
azane;octyl prop-2-enoate
CID 175482602
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
pentyl prop-2-enoate;propyl prop-2-enoate
CID 175293000

Frequently Asked Questions

What is the IUPAC name of butyl-dihydroxy-(3-prop-2-enoyloxypropyl)azanium?
The IUPAC name of butyl-dihydroxy-(3-prop-2-enoyloxypropyl)azanium (CID 121348017) is butyl-dihydroxy-(3-prop-2-enoyloxypropyl)azanium.
What is the SMILES notation for butyl-dihydroxy-(3-prop-2-enoyloxypropyl)azanium?
The canonical SMILES for butyl-dihydroxy-(3-prop-2-enoyloxypropyl)azanium is C=CC(=O)OCCC[N+](O)(O)CCCC.
What is the InChIKey of butyl-dihydroxy-(3-prop-2-enoyloxypropyl)azanium?
The InChIKey is PISPUKUDMXGNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO4/c1-3-5-7-11(13,14)8-6-9-15-10(12)4-2/h4,13-14H,2-3,5-9H2,1H3/q+1.
What are the key properties of butyl-dihydroxy-(3-prop-2-enoyloxypropyl)azanium?
butyl-dihydroxy-(3-prop-2-enoyloxypropyl)azanium has a molecular weight of 218.27 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-dihydroxy-(3-prop-2-enoyloxypropyl)azanium is sourced from PubChem (CID 121348017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).