1-[[2-[4-[2,6-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,2,4-dioxadibismetan-2-yl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-methylpiperazine

C36H58Bi2N8O2 — CID 138974199

IUPAC1-[[2-[4-[2,6-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,2,4-dioxadibismetan-2-yl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2cccc(CN3CCN(C)CC3)c2[Bi]2O[Bi](c3c(CN4CCN(C)CC4)cccc3CN3CCN(C)CC3)O2)CC1
InChIInChI=1S/2C18H29N4.2Bi.2O/c2*1-19-6-10-21(11-7-19)15-17-4-3-5-18(14-17)16-22-12-8-20(2)9-13-22;;;;/h2*3-5H,6-13,15-16H2,1-2H3;;;;
InChIKeyXZBUXAKIGQLVKR-UHFFFAOYSA-N
MW1052.87 g/mol
LogP-0.19
Rot. Bonds10

About 1-[[2-[4-[2,6-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,2,4-dioxadibismetan-2-yl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-methylpiperazine

1-[[2-[4-[2,6-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,2,4-dioxadibismetan-2-yl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-methylpiperazine (PubChem CID 138974199) has the molecular formula C36H58Bi2N8O2 and a molecular weight of 1052.87 g/mol. Its IUPAC name is 1-[[2-[4-[2,6-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,2,4-dioxadibismetan-2-yl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[2-[4-[2,6-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,2,4-dioxadibismetan-2-yl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-methylpiperazine
PubChem CID138974199
Molecular FormulaC36H58Bi2N8O2
Molecular Weight1052.87 g/mol
Exact Mass1052.43
IUPAC Name1-[[2-[4-[2,6-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,2,4-dioxadibismetan-2-yl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2cccc(CN3CCN(C)CC3)c2[Bi]2O[Bi](c3c(CN4CCN(C)CC4)cccc3CN3CCN(C)CC3)O2)CC1
InChIInChI=1S/2C18H29N4.2Bi.2O/c2*1-19-6-10-21(11-7-19)15-17-4-3-5-18(14-17)16-22-12-8-20(2)9-13-22;;;;/h2*3-5H,6-13,15-16H2,1-2H3;;;;
InChIKeyXZBUXAKIGQLVKR-UHFFFAOYSA-N
XLogP-0.19
TPSA44.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001052.87
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-[2,6-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,2,4-dioxadibismetan-2-yl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[2-[4-[2,6-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,2,4-dioxadibismetan-2-yl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-methylpiperazine (CID 138974199) is 1-[[2-[4-[2,6-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,2,4-dioxadibismetan-2-yl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[2-[4-[2,6-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,2,4-dioxadibismetan-2-yl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[2-[4-[2,6-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,2,4-dioxadibismetan-2-yl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-methylpiperazine is CN1CCN(Cc2cccc(CN3CCN(C)CC3)c2[Bi]2O[Bi](c3c(CN4CCN(C)CC4)cccc3CN3CCN(C)CC3)O2)CC1.
What is the InChIKey of 1-[[2-[4-[2,6-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,2,4-dioxadibismetan-2-yl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-methylpiperazine?
The InChIKey is XZBUXAKIGQLVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H29N4.2Bi.2O/c2*1-19-6-10-21(11-7-19)15-17-4-3-5-18(14-17)16-22-12-8-20(2)9-13-22;;;;/h2*3-5H,6-13,15-16H2,1-2H3;;;;.
What are the key properties of 1-[[2-[4-[2,6-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,2,4-dioxadibismetan-2-yl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-methylpiperazine?
1-[[2-[4-[2,6-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,2,4-dioxadibismetan-2-yl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-methylpiperazine has a molecular weight of 1052.87 g/mol, XLogP of -0.19, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-[2,6-bis[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3,2,4-dioxadibismetan-2-yl]-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4-methylpiperazine is sourced from PubChem (CID 138974199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).