1-[(5-chlorothiophen-2-yl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium

C18H22ClN3O4S+2 — CID 9261828

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium
SMILESO=[N+]([O-])c1cc2c(c(C[NH+]3CC[NH+](Cc4ccc(Cl)s4)CC3)c1)OCOC2
InChIInChI=1S/C18H20ClN3O4S/c19-17-2-1-16(27-17)10-21-5-3-20(4-6-21)9-13-7-15(22(23)24)8-14-11-25-12-26-18(13)14/h1-2,7-8H,3-6,9-12H2/p+2
InChIKeyKMULJFWXNCUGEC-UHFFFAOYSA-P
MW411.91 g/mol
LogP0.66
Rot. Bonds5

About 1-[(5-chlorothiophen-2-yl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium

1-[(5-chlorothiophen-2-yl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium (PubChem CID 9261828) has the molecular formula C18H22ClN3O4S+2 and a molecular weight of 411.91 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium
PubChem CID9261828
Molecular FormulaC18H22ClN3O4S+2
Molecular Weight411.91 g/mol
Exact Mass411.10
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium
SMILESO=[N+]([O-])c1cc2c(c(C[NH+]3CC[NH+](Cc4ccc(Cl)s4)CC3)c1)OCOC2
InChIInChI=1S/C18H20ClN3O4S/c19-17-2-1-16(27-17)10-21-5-3-20(4-6-21)9-13-7-15(22(23)24)8-14-11-25-12-26-18(13)14/h1-2,7-8H,3-6,9-12H2/p+2
InChIKeyKMULJFWXNCUGEC-UHFFFAOYSA-P
XLogP0.66
TPSA70.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-methylphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium
CID 8591046
(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9087906
8-[(2,5-dichlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 2407612
8-[(5-bromo-2-chlorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 112828386
8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine
CID 112780744
1-(furan-2-yl)-N-(furan-2-ylmethyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]methanamine
CID 24534511
5-(3,4-dichlorophenyl)-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 46633736
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305
8-[(4-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2647704
N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine
CID 51074281
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567
[5-(4-chlorophenyl)furan-2-yl]methyl-methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]azanium
CID 8857498

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium (CID 9261828) is 1-[(5-chlorothiophen-2-yl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium is O=[N+]([O-])c1cc2c(c(C[NH+]3CC[NH+](Cc4ccc(Cl)s4)CC3)c1)OCOC2.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium?
The InChIKey is KMULJFWXNCUGEC-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H20ClN3O4S/c19-17-2-1-16(27-17)10-21-5-3-20(4-6-21)9-13-7-15(22(23)24)8-14-11-25-12-26-18(13)14/h1-2,7-8H,3-6,9-12H2/p+2.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium?
1-[(5-chlorothiophen-2-yl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium has a molecular weight of 411.91 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine-1,4-diium is sourced from PubChem (CID 9261828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).