dibutyl-(4-hydroxybut-2-ynyl)-prop-2-enylazanium bromide

C15H28BrNO — CID 45127586

IUPACdibutyl-(4-hydroxybut-2-ynyl)-prop-2-enylazanium bromide
SMILESC=CC[N+](CC#CCO)(CCCC)CCCC.[Br-]
InChIInChI=1S/C15H28NO.BrH/c1-4-7-12-16(11-6-3,13-8-5-2)14-9-10-15-17;/h6,17H,3-5,7-8,11-15H2,1-2H3;1H/q+1;/p-1
InChIKeyDNPPNPQYQYSNIS-UHFFFAOYSA-M
MW318.30 g/mol
LogP-0.41
Rot. Bonds9

About dibutyl-(4-hydroxybut-2-ynyl)-prop-2-enylazanium bromide

dibutyl-(4-hydroxybut-2-ynyl)-prop-2-enylazanium bromide (PubChem CID 45127586) has the molecular formula C15H28BrNO and a molecular weight of 318.30 g/mol. Its IUPAC name is dibutyl-(4-hydroxybut-2-ynyl)-prop-2-enylazanium bromide.

Molecular Properties

Compound Namedibutyl-(4-hydroxybut-2-ynyl)-prop-2-enylazanium bromide
PubChem CID45127586
Molecular FormulaC15H28BrNO
Molecular Weight318.30 g/mol
Exact Mass317.14
IUPAC Namedibutyl-(4-hydroxybut-2-ynyl)-prop-2-enylazanium bromide
SMILESC=CC[N+](CC#CCO)(CCCC)CCCC.[Br-]
InChIInChI=1S/C15H28NO.BrH/c1-4-7-12-16(11-6-3,13-8-5-2)14-9-10-15-17;/h6,17H,3-5,7-8,11-15H2,1-2H3;1H/q+1;/p-1
InChIKeyDNPPNPQYQYSNIS-UHFFFAOYSA-M
XLogP-0.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutyl-(4-hydroxybut-2-ynyl)-prop-2-enylazanium bromide?
The IUPAC name of dibutyl-(4-hydroxybut-2-ynyl)-prop-2-enylazanium bromide (CID 45127586) is dibutyl-(4-hydroxybut-2-ynyl)-prop-2-enylazanium bromide.
What is the SMILES notation for dibutyl-(4-hydroxybut-2-ynyl)-prop-2-enylazanium bromide?
The canonical SMILES for dibutyl-(4-hydroxybut-2-ynyl)-prop-2-enylazanium bromide is C=CC[N+](CC#CCO)(CCCC)CCCC.[Br-].
What is the InChIKey of dibutyl-(4-hydroxybut-2-ynyl)-prop-2-enylazanium bromide?
The InChIKey is DNPPNPQYQYSNIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H28NO.BrH/c1-4-7-12-16(11-6-3,13-8-5-2)14-9-10-15-17;/h6,17H,3-5,7-8,11-15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of dibutyl-(4-hydroxybut-2-ynyl)-prop-2-enylazanium bromide?
dibutyl-(4-hydroxybut-2-ynyl)-prop-2-enylazanium bromide has a molecular weight of 318.30 g/mol, XLogP of -0.41, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(4-hydroxybut-2-ynyl)-prop-2-enylazanium bromide is sourced from PubChem (CID 45127586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).