2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-4-methylpiperazin-4-ium-1-yl)ethoxy]ethanol

C22H28N3O2S+ — CID 90739751

IUPAC2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-4-methylpiperazin-4-ium-1-yl)ethoxy]ethanol
SMILESC[N+]1(C2=Nc3ccccc3Sc3ccccc32)CCN(CCOCCO)CC1
InChIInChI=1S/C22H28N3O2S/c1-25(13-10-24(11-14-25)12-16-27-17-15-26)22-18-6-2-4-8-20(18)28-21-9-5-3-7-19(21)23-22/h2-9,26H,10-17H2,1H3/q+1
InChIKeyACEWETYMKUTQKV-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.00
Rot. Bonds5

About 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-4-methylpiperazin-4-ium-1-yl)ethoxy]ethanol

2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-4-methylpiperazin-4-ium-1-yl)ethoxy]ethanol (PubChem CID 90739751) has the molecular formula C22H28N3O2S+ and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-4-methylpiperazin-4-ium-1-yl)ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-4-methylpiperazin-4-ium-1-yl)ethoxy]ethanol
PubChem CID90739751
Molecular FormulaC22H28N3O2S+
Molecular Weight398.55 g/mol
Exact Mass398.19
IUPAC Name2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-4-methylpiperazin-4-ium-1-yl)ethoxy]ethanol
SMILESC[N+]1(C2=Nc3ccccc3Sc3ccccc32)CCN(CCOCCO)CC1
InChIInChI=1S/C22H28N3O2S/c1-25(13-10-24(11-14-25)12-16-27-17-15-26)22-18-6-2-4-8-20(18)28-21-9-5-3-7-19(21)23-22/h2-9,26H,10-17H2,1H3/q+1
InChIKeyACEWETYMKUTQKV-UHFFFAOYSA-N
XLogP3.00
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-4-methylpiperazin-4-ium-1-yl)ethoxy]ethanol?
The IUPAC name of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-4-methylpiperazin-4-ium-1-yl)ethoxy]ethanol (CID 90739751) is 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-4-methylpiperazin-4-ium-1-yl)ethoxy]ethanol.
What is the SMILES notation for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-4-methylpiperazin-4-ium-1-yl)ethoxy]ethanol?
The canonical SMILES for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-4-methylpiperazin-4-ium-1-yl)ethoxy]ethanol is C[N+]1(C2=Nc3ccccc3Sc3ccccc32)CCN(CCOCCO)CC1.
What is the InChIKey of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-4-methylpiperazin-4-ium-1-yl)ethoxy]ethanol?
The InChIKey is ACEWETYMKUTQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N3O2S/c1-25(13-10-24(11-14-25)12-16-27-17-15-26)22-18-6-2-4-8-20(18)28-21-9-5-3-7-19(21)23-22/h2-9,26H,10-17H2,1H3/q+1.
What are the key properties of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-4-methylpiperazin-4-ium-1-yl)ethoxy]ethanol?
2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-4-methylpiperazin-4-ium-1-yl)ethoxy]ethanol has a molecular weight of 398.55 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-4-methylpiperazin-4-ium-1-yl)ethoxy]ethanol is sourced from PubChem (CID 90739751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).