2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]ethanol

C23H29N3O3 — CID 129318553

IUPAC2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]ethanol
SMILES[O-][N+]1(CCO)CC[N+]([O-])(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C23H29N3O3/c27-19-18-26(29)16-14-25(28,15-17-26)13-5-12-24-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)24/h1-4,6-11,27H,5,12-19H2
InChIKeyOWQZRCANFCVUII-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.33
Rot. Bonds6

About 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]ethanol

2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]ethanol (PubChem CID 129318553) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]ethanol
PubChem CID129318553
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]ethanol
SMILES[O-][N+]1(CCO)CC[N+]([O-])(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C23H29N3O3/c27-19-18-26(29)16-14-25(28,15-17-26)13-5-12-24-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)24/h1-4,6-11,27H,5,12-19H2
InChIKeyOWQZRCANFCVUII-UHFFFAOYSA-N
XLogP3.33
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]ethanol?
The IUPAC name of 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]ethanol (CID 129318553) is 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]ethanol.
What is the SMILES notation for 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]ethanol?
The canonical SMILES for 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]ethanol is [O-][N+]1(CCO)CC[N+]([O-])(CCCN2c3ccccc3C=Cc3ccccc32)CC1.
What is the InChIKey of 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]ethanol?
The InChIKey is OWQZRCANFCVUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c27-19-18-26(29)16-14-25(28,15-17-26)13-5-12-24-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)24/h1-4,6-11,27H,5,12-19H2.
What are the key properties of 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]ethanol?
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]ethanol has a molecular weight of 395.50 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-dioxidopiperazine-1,4-diium-1-yl]ethanol is sourced from PubChem (CID 129318553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).