3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride

C23H32Cl2N4O2S — CID 110174339

IUPAC3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride
SMILESCC(=O)OCCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3cccnc32)CC1.[Cl-].[Cl-]
InChIInChI=1S/C23H30N4O2S.2ClH/c1-19(28)29-18-6-12-26-16-14-25(15-17-26)11-5-13-27-20-7-2-3-8-21(20)30-22-9-4-10-24-23(22)27;;/h2-4,7-10H,5-6,11-18H2,1H3;2*1H
InChIKeyLUMBVCYCKVOIIZ-UHFFFAOYSA-N
MW499.51 g/mol
LogP-5.18
Rot. Bonds8

About 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride

3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride (PubChem CID 110174339) has the molecular formula C23H32Cl2N4O2S and a molecular weight of 499.51 g/mol. Its IUPAC name is 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride.

Molecular Properties

Compound Name3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride
PubChem CID110174339
Molecular FormulaC23H32Cl2N4O2S
Molecular Weight499.51 g/mol
Exact Mass498.16
IUPAC Name3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride
SMILESCC(=O)OCCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3cccnc32)CC1.[Cl-].[Cl-]
InChIInChI=1S/C23H30N4O2S.2ClH/c1-19(28)29-18-6-12-26-16-14-25(15-17-26)11-5-13-27-20-7-2-3-8-21(20)30-22-9-4-10-24-23(22)27;;/h2-4,7-10H,5-6,11-18H2,1H3;2*1H
InChIKeyLUMBVCYCKVOIIZ-UHFFFAOYSA-N
XLogP-5.18
TPSA51.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 5-5.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate dichloride
CID 110174337
3-piperidin-1-ium-1-ylpropyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride
CID 110173971
N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;dihydrochloride
CID 71587927
2-(2-pyrrolidin-1-ium-1-ylethoxy)ethyl pyrido[3,2-b][1,4]benzothiazine-10-carboxylate chloride
CID 110174347
10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine
CID 4066032
3-pyrido[3,2-b][1,4]benzothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine
CID 71751860
dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium
CID 68631134
cyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium
CID 68631133
[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 110175025
10-[6-(4-pyrrolidin-1-ylpiperidin-1-yl)hexyl]pyrido[3,2-b][1,4]benzothiazine
CID 127029435
1-[10-[3-(dimethylamino)propyl]pyrido[3,2-b][1,4]benzothiazin-7-yl]ethanone;hydrochloride
CID 110174629
3-(8-thia-18-azatetracyclo[13.5.0.02,7.09,14]icosa-1(15),2,4,6,9,11,13-heptaen-18-yl)propyl acetate
CID 12894554

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride?
The IUPAC name of 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride (CID 110174339) is 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride.
What is the SMILES notation for 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride?
The canonical SMILES for 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride is CC(=O)OCCC[NH+]1CC[NH+](CCCN2c3ccccc3Sc3cccnc32)CC1.[Cl-].[Cl-].
What is the InChIKey of 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride?
The InChIKey is LUMBVCYCKVOIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S.2ClH/c1-19(28)29-18-6-12-26-16-14-25(15-17-26)11-5-13-27-20-7-2-3-8-21(20)30-22-9-4-10-24-23(22)27;;/h2-4,7-10H,5-6,11-18H2,1H3;2*1H.
What are the key properties of 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride?
3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride has a molecular weight of 499.51 g/mol, XLogP of -5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)piperazine-1,4-diium-1-yl]propyl acetate dichloride is sourced from PubChem (CID 110174339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).