3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide

C21H25BrClNO4S — CID 71272118

IUPAC3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide
SMILESC[N+](CCO)(CCO)CCCOc1ccc(Cl)c2c(=O)c3ccccc3sc12.[Br-]
InChIInChI=1S/C21H25ClNO4S.BrH/c1-23(10-12-24,11-13-25)9-4-14-27-17-8-7-16(22)19-20(26)15-5-2-3-6-18(15)28-21(17)19;/h2-3,5-8,24-25H,4,9-14H2,1H3;1H/q+1;/p-1
InChIKeyPENBJVUEYMEGJL-UHFFFAOYSA-M
MW502.86 g/mol
LogP0.27
Rot. Bonds9

About 3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide

3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide (PubChem CID 71272118) has the molecular formula C21H25BrClNO4S and a molecular weight of 502.86 g/mol. Its IUPAC name is 3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide.

Molecular Properties

Compound Name3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide
PubChem CID71272118
Molecular FormulaC21H25BrClNO4S
Molecular Weight502.86 g/mol
Exact Mass501.04
IUPAC Name3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide
SMILESC[N+](CCO)(CCO)CCCOc1ccc(Cl)c2c(=O)c3ccccc3sc12.[Br-]
InChIInChI=1S/C21H25ClNO4S.BrH/c1-23(10-12-24,11-13-25)9-4-14-27-17-8-7-16(22)19-20(26)15-5-2-3-6-18(15)28-21(17)19;/h2-3,5-8,24-25H,4,9-14H2,1H3;1H/q+1;/p-1
InChIKeyPENBJVUEYMEGJL-UHFFFAOYSA-M
XLogP0.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.86
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide?
The IUPAC name of 3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide (CID 71272118) is 3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide.
What is the SMILES notation for 3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide?
The canonical SMILES for 3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide is C[N+](CCO)(CCO)CCCOc1ccc(Cl)c2c(=O)c3ccccc3sc12.[Br-].
What is the InChIKey of 3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide?
The InChIKey is PENBJVUEYMEGJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25ClNO4S.BrH/c1-23(10-12-24,11-13-25)9-4-14-27-17-8-7-16(22)19-20(26)15-5-2-3-6-18(15)28-21(17)19;/h2-3,5-8,24-25H,4,9-14H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide?
3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide has a molecular weight of 502.86 g/mol, XLogP of 0.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloro-9-oxothioxanthen-4-yl)oxypropyl-bis(2-hydroxyethyl)-methylazanium bromide is sourced from PubChem (CID 71272118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).