bis(1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine);bis(1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine)

C52H92N12 — CID 161238325

IUPACbis(1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine);bis(1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine)
SMILESCc1cn(CCCC2CCN(C)CC2)cn1.Cc1cn(CCCC2CCN(C)CC2)cn1.Cc1cncn1CCCC1CCN(C)CC1.Cc1cncn1CCCC1CCN(C)CC1
InChIInChI=1S/4C13H23N3/c2*1-12-10-16(11-14-12)7-3-4-13-5-8-15(2)9-6-13;2*1-12-10-14-11-16(12)7-3-4-13-5-8-15(2)9-6-13/h4*10-11,13H,3-9H2,1-2H3
InChIKeyUZQXNGHHDQVMKT-UHFFFAOYSA-N
MW885.39 g/mol
LogP9.25
Rot. Bonds16

About bis(1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine);bis(1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine)

bis(1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine);bis(1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine) (PubChem CID 161238325) has the molecular formula C52H92N12 and a molecular weight of 885.39 g/mol. Its IUPAC name is bis(1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine);bis(1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine).

Molecular Properties

Compound Namebis(1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine);bis(1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine)
PubChem CID161238325
Molecular FormulaC52H92N12
Molecular Weight885.39 g/mol
Exact Mass884.76
IUPAC Namebis(1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine);bis(1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine)
SMILESCc1cn(CCCC2CCN(C)CC2)cn1.Cc1cn(CCCC2CCN(C)CC2)cn1.Cc1cncn1CCCC1CCN(C)CC1.Cc1cncn1CCCC1CCN(C)CC1
InChIInChI=1S/4C13H23N3/c2*1-12-10-16(11-14-12)7-3-4-13-5-8-15(2)9-6-13;2*1-12-10-14-11-16(12)7-3-4-13-5-8-15(2)9-6-13/h4*10-11,13H,3-9H2,1-2H3
InChIKeyUZQXNGHHDQVMKT-UHFFFAOYSA-N
XLogP9.25
TPSA84.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.39
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of bis(1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine);bis(1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine)?
The IUPAC name of bis(1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine);bis(1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine) (CID 161238325) is bis(1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine);bis(1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine).
What is the SMILES notation for bis(1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine);bis(1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine)?
The canonical SMILES for bis(1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine);bis(1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine) is Cc1cn(CCCC2CCN(C)CC2)cn1.Cc1cn(CCCC2CCN(C)CC2)cn1.Cc1cncn1CCCC1CCN(C)CC1.Cc1cncn1CCCC1CCN(C)CC1.
What is the InChIKey of bis(1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine);bis(1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine)?
The InChIKey is UZQXNGHHDQVMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H23N3/c2*1-12-10-16(11-14-12)7-3-4-13-5-8-15(2)9-6-13;2*1-12-10-14-11-16(12)7-3-4-13-5-8-15(2)9-6-13/h4*10-11,13H,3-9H2,1-2H3.
What are the key properties of bis(1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine);bis(1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine)?
bis(1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine);bis(1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine) has a molecular weight of 885.39 g/mol, XLogP of 9.25, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine);bis(1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine) is sourced from PubChem (CID 161238325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).