2-[(Z)-C-(4-bromobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl-trimethylazanium iodide

C13H18BrIN2O2S — CID 23275616

IUPAC2-[(Z)-C-(4-bromobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCS/C(=N\O)C(=O)c1ccc(Br)cc1.[I-]
InChIInChI=1S/C13H17BrN2O2S.HI/c1-16(2,3)8-9-19-13(15-18)12(17)10-4-6-11(14)7-5-10;/h4-7H,8-9H2,1-3H3;1H
InChIKeyVTLDAYYAJNMQKA-UHFFFAOYSA-N
MW473.17 g/mol
LogP-0.14
Rot. Bonds5

About 2-[(Z)-C-(4-bromobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl-trimethylazanium iodide

2-[(Z)-C-(4-bromobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl-trimethylazanium iodide (PubChem CID 23275616) has the molecular formula C13H18BrIN2O2S and a molecular weight of 473.17 g/mol. Its IUPAC name is 2-[(Z)-C-(4-bromobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-[(Z)-C-(4-bromobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl-trimethylazanium iodide
PubChem CID23275616
Molecular FormulaC13H18BrIN2O2S
Molecular Weight473.17 g/mol
Exact Mass471.93
IUPAC Name2-[(Z)-C-(4-bromobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCS/C(=N\O)C(=O)c1ccc(Br)cc1.[I-]
InChIInChI=1S/C13H17BrN2O2S.HI/c1-16(2,3)8-9-19-13(15-18)12(17)10-4-6-11(14)7-5-10;/h4-7H,8-9H2,1-3H3;1H
InChIKeyVTLDAYYAJNMQKA-UHFFFAOYSA-N
XLogP-0.14
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.17
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-C-(4-bromobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl-trimethylazanium iodide?
The IUPAC name of 2-[(Z)-C-(4-bromobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl-trimethylazanium iodide (CID 23275616) is 2-[(Z)-C-(4-bromobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl-trimethylazanium iodide.
What is the SMILES notation for 2-[(Z)-C-(4-bromobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl-trimethylazanium iodide?
The canonical SMILES for 2-[(Z)-C-(4-bromobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl-trimethylazanium iodide is C[N+](C)(C)CCS/C(=N\O)C(=O)c1ccc(Br)cc1.[I-].
What is the InChIKey of 2-[(Z)-C-(4-bromobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl-trimethylazanium iodide?
The InChIKey is VTLDAYYAJNMQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S.HI/c1-16(2,3)8-9-19-13(15-18)12(17)10-4-6-11(14)7-5-10;/h4-7H,8-9H2,1-3H3;1H.
What are the key properties of 2-[(Z)-C-(4-bromobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl-trimethylazanium iodide?
2-[(Z)-C-(4-bromobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl-trimethylazanium iodide has a molecular weight of 473.17 g/mol, XLogP of -0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-C-(4-bromobenzoyl)-N-hydroxycarbonimidoyl]sulfanylethyl-trimethylazanium iodide is sourced from PubChem (CID 23275616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).