[1-(4-bromothiophen-2-yl)-2-isocyanatoethyl]-tributylazanium

C19H31BrN2OS — CID 139224421

IUPAC[1-(4-bromothiophen-2-yl)-2-isocyanatoethyl]-tributylazanium
SMILESCCCC[N+](CCCC)(CCCC)C([CH-]N=C=O)c1cc(Br)cs1
InChIInChI=1S/C19H31BrN2OS/c1-4-7-10-22(11-8-5-2,12-9-6-3)18(14-21-16-23)19-13-17(20)15-24-19/h13-15,18H,4-12H2,1-3H3
InChIKeyGLZOXARUZPLSOZ-UHFFFAOYSA-N
MW415.44 g/mol
LogP6.27
Rot. Bonds13

About [1-(4-bromothiophen-2-yl)-2-isocyanatoethyl]-tributylazanium

[1-(4-bromothiophen-2-yl)-2-isocyanatoethyl]-tributylazanium (PubChem CID 139224421) has the molecular formula C19H31BrN2OS and a molecular weight of 415.44 g/mol. Its IUPAC name is [1-(4-bromothiophen-2-yl)-2-isocyanatoethyl]-tributylazanium.

Molecular Properties

Compound Name[1-(4-bromothiophen-2-yl)-2-isocyanatoethyl]-tributylazanium
PubChem CID139224421
Molecular FormulaC19H31BrN2OS
Molecular Weight415.44 g/mol
Exact Mass414.13
IUPAC Name[1-(4-bromothiophen-2-yl)-2-isocyanatoethyl]-tributylazanium
SMILESCCCC[N+](CCCC)(CCCC)C([CH-]N=C=O)c1cc(Br)cs1
InChIInChI=1S/C19H31BrN2OS/c1-4-7-10-22(11-8-5-2,12-9-6-3)18(14-21-16-23)19-13-17(20)15-24-19/h13-15,18H,4-12H2,1-3H3
InChIKeyGLZOXARUZPLSOZ-UHFFFAOYSA-N
XLogP6.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromothiophen-2-yl)-2-isocyanatoethyl]-tributylazanium?
The IUPAC name of [1-(4-bromothiophen-2-yl)-2-isocyanatoethyl]-tributylazanium (CID 139224421) is [1-(4-bromothiophen-2-yl)-2-isocyanatoethyl]-tributylazanium.
What is the SMILES notation for [1-(4-bromothiophen-2-yl)-2-isocyanatoethyl]-tributylazanium?
The canonical SMILES for [1-(4-bromothiophen-2-yl)-2-isocyanatoethyl]-tributylazanium is CCCC[N+](CCCC)(CCCC)C([CH-]N=C=O)c1cc(Br)cs1.
What is the InChIKey of [1-(4-bromothiophen-2-yl)-2-isocyanatoethyl]-tributylazanium?
The InChIKey is GLZOXARUZPLSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrN2OS/c1-4-7-10-22(11-8-5-2,12-9-6-3)18(14-21-16-23)19-13-17(20)15-24-19/h13-15,18H,4-12H2,1-3H3.
What are the key properties of [1-(4-bromothiophen-2-yl)-2-isocyanatoethyl]-tributylazanium?
[1-(4-bromothiophen-2-yl)-2-isocyanatoethyl]-tributylazanium has a molecular weight of 415.44 g/mol, XLogP of 6.27, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromothiophen-2-yl)-2-isocyanatoethyl]-tributylazanium is sourced from PubChem (CID 139224421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).