1-methyl-4-[1-(pyridin-1-ium-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium

C16H30N4+4 — CID 4746645

IUPAC1-methyl-4-[1-(pyridin-1-ium-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium
SMILESC[NH+]1CC[NH+](C2CC[NH+](Cc3cccc[nH+]3)CC2)CC1
InChIInChI=1S/C16H26N4/c1-18-10-12-20(13-11-18)16-5-8-19(9-6-16)14-15-4-2-3-7-17-15/h2-4,7,16H,5-6,8-14H2,1H3/p+4
InChIKeyUGLRLWLHIAIMSJ-UHFFFAOYSA-R
MW278.44 g/mol
LogP-3.54
Rot. Bonds3

About 1-methyl-4-[1-(pyridin-1-ium-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium

1-methyl-4-[1-(pyridin-1-ium-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium (PubChem CID 4746645) has the molecular formula C16H30N4+4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-methyl-4-[1-(pyridin-1-ium-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-methyl-4-[1-(pyridin-1-ium-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium
PubChem CID4746645
Molecular FormulaC16H30N4+4
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name1-methyl-4-[1-(pyridin-1-ium-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium
SMILESC[NH+]1CC[NH+](C2CC[NH+](Cc3cccc[nH+]3)CC2)CC1
InChIInChI=1S/C16H26N4/c1-18-10-12-20(13-11-18)16-5-8-19(9-6-16)14-15-4-2-3-7-17-15/h2-4,7,16H,5-6,8-14H2,1H3/p+4
InChIKeyUGLRLWLHIAIMSJ-UHFFFAOYSA-R
XLogP-3.54
TPSA27.46 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 5-3.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-(pyridin-1-ium-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium?
The IUPAC name of 1-methyl-4-[1-(pyridin-1-ium-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium (CID 4746645) is 1-methyl-4-[1-(pyridin-1-ium-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium.
What is the SMILES notation for 1-methyl-4-[1-(pyridin-1-ium-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium?
The canonical SMILES for 1-methyl-4-[1-(pyridin-1-ium-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium is C[NH+]1CC[NH+](C2CC[NH+](Cc3cccc[nH+]3)CC2)CC1.
What is the InChIKey of 1-methyl-4-[1-(pyridin-1-ium-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium?
The InChIKey is UGLRLWLHIAIMSJ-UHFFFAOYSA-R. The full InChI is InChI=1S/C16H26N4/c1-18-10-12-20(13-11-18)16-5-8-19(9-6-16)14-15-4-2-3-7-17-15/h2-4,7,16H,5-6,8-14H2,1H3/p+4.
What are the key properties of 1-methyl-4-[1-(pyridin-1-ium-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium?
1-methyl-4-[1-(pyridin-1-ium-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium has a molecular weight of 278.44 g/mol, XLogP of -3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-(pyridin-1-ium-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium is sourced from PubChem (CID 4746645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).