1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole

C18H22N8+2 — CID 5080622

IUPAC1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole
SMILESc1ccc2c(c1)nnn2C[NH+]1CC[NH+](Cn2nnc3ccccc32)CC1
InChIInChI=1S/C18H20N8/c1-3-7-17-15(5-1)19-21-25(17)13-23-9-11-24(12-10-23)14-26-18-8-4-2-6-16(18)20-22-26/h1-8H,9-14H2/p+2
InChIKeyGHFMAGIVRSVEJW-UHFFFAOYSA-P
MW350.43 g/mol
LogP-1.43
Rot. Bonds4

About 1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole

1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole (PubChem CID 5080622) has the molecular formula C18H22N8+2 and a molecular weight of 350.43 g/mol. Its IUPAC name is 1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole.

Molecular Properties

Compound Name1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole
PubChem CID5080622
Molecular FormulaC18H22N8+2
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole
SMILESc1ccc2c(c1)nnn2C[NH+]1CC[NH+](Cn2nnc3ccccc32)CC1
InChIInChI=1S/C18H20N8/c1-3-7-17-15(5-1)19-21-25(17)13-23-9-11-24(12-10-23)14-26-18-8-4-2-6-16(18)20-22-26/h1-8H,9-14H2/p+2
InChIKeyGHFMAGIVRSVEJW-UHFFFAOYSA-P
XLogP-1.43
TPSA70.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 3765882
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2-(benzotriazol-1-yl)acetonitrile
CID 139073743
1-(benzotriazol-1-yl)-N-methoxymethanamine
CID 130251887
1-(pyrrolidin-1-ylmethyl)benzotriazole;hydrochloride
CID 73012311
3-(benzotriazol-1-yl)propan-1-amine
CID 4220188
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
1-(3-chloropropyl)benzotriazole
CID 5243938
1-[(E)-3-chloroprop-2-enyl]benzotriazole
CID 6037442
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915
3-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-1,2,3-benzotriazin-4-one
CID 9172370
1-[2-(4-methylpiperidin-1-yl)ethyl]benzotriazole
CID 22989594

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole?
The IUPAC name of 1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole (CID 5080622) is 1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole.
What is the SMILES notation for 1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole?
The canonical SMILES for 1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole is c1ccc2c(c1)nnn2C[NH+]1CC[NH+](Cn2nnc3ccccc32)CC1.
What is the InChIKey of 1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole?
The InChIKey is GHFMAGIVRSVEJW-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H20N8/c1-3-7-17-15(5-1)19-21-25(17)13-23-9-11-24(12-10-23)14-26-18-8-4-2-6-16(18)20-22-26/h1-8H,9-14H2/p+2.
What are the key properties of 1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole?
1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole has a molecular weight of 350.43 g/mol, XLogP of -1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole is sourced from PubChem (CID 5080622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).