1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium

C14H17BrN4O2S+2 — CID 9172604

IUPAC1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium
SMILESO=[N+]([O-])c1ccc[nH+]c1N1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C14H15BrN4O2S/c15-13-4-3-11(22-13)10-17-6-8-18(9-7-17)14-12(19(20)21)2-1-5-16-14/h1-5H,6-10H2/p+2
InChIKeyDCAGIGWZNZTQKA-UHFFFAOYSA-P
MW385.29 g/mol
LogP1.14
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium

1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium (PubChem CID 9172604) has the molecular formula C14H17BrN4O2S+2 and a molecular weight of 385.29 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium
PubChem CID9172604
Molecular FormulaC14H17BrN4O2S+2
Molecular Weight385.29 g/mol
Exact Mass384.02
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium
SMILESO=[N+]([O-])c1ccc[nH+]c1N1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C14H15BrN4O2S/c15-13-4-3-11(22-13)10-17-6-8-18(9-7-17)14-12(19(20)21)2-1-5-16-14/h1-5H,6-10H2/p+2
InChIKeyDCAGIGWZNZTQKA-UHFFFAOYSA-P
XLogP1.14
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium
CID 9311475
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium
CID 9340225
5-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]thiophene-2-carbaldehyde
CID 9108586
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 6937329
[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(3-nitrophenyl)methanone
CID 8624028
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6935482
2-[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]phenol
CID 9282188
1-(2-fluorophenyl)-4-(3-nitropyridin-1-ium-2-yl)piperazine
CID 7085073
[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-yl]-phenylmethanone
CID 9195312
1-[(5-bromothiophen-2-yl)methyl]-4-ethylpiperazine-1,4-diium
CID 6939403
1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine
CID 9111621
1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
CID 7923019

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium (CID 9172604) is 1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium is O=[N+]([O-])c1ccc[nH+]c1N1CC[NH+](Cc2ccc(Br)s2)CC1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium?
The InChIKey is DCAGIGWZNZTQKA-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H15BrN4O2S/c15-13-4-3-11(22-13)10-17-6-8-18(9-7-17)14-12(19(20)21)2-1-5-16-14/h1-5H,6-10H2/p+2.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium?
1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium has a molecular weight of 385.29 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium is sourced from PubChem (CID 9172604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).