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

C16H29N4+3 — CID 4746644

IUPAC1-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium
SMILESC[NH+]1CC[NH+](C2CC[NH+](Cc3ccccn3)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+3
InChIKeyUGLRLWLHIAIMSJ-UHFFFAOYSA-Q
MW277.44 g/mol
LogP-2.96
Rot. Bonds3

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

1-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium (PubChem CID 4746644) has the molecular formula C16H29N4+3 and a molecular weight of 277.44 g/mol. Its IUPAC name is 1-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium
PubChem CID4746644
Molecular FormulaC16H29N4+3
Molecular Weight277.44 g/mol
Exact Mass277.24
IUPAC Name1-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium
SMILESC[NH+]1CC[NH+](C2CC[NH+](Cc3ccccn3)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+3
InChIKeyUGLRLWLHIAIMSJ-UHFFFAOYSA-Q
XLogP-2.96
TPSA26.21 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 5-2.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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

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Related Compounds

2-[(4-propan-2-ylpiperidin-1-ium-1-yl)methyl]pyridine
CID 162490805
1-[(2-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium
CID 4743046
1-(pyridin-2-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
CID 4754619
1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine-1,4-diium
CID 4743047
ethane;N-(pyridin-2-ylmethyl)cyclopropanamine
CID 144801835
ethane;2-ethylpyridine
CID 91102000
2-ethylpyridine;sulfane
CID 67363352
1-benzyl-4-[(3R)-3-methylpiperidin-1-ium-1-yl]piperidin-1-ium
CID 7445786
N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 174963433
ethane;N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 145471467
N-methyl-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 134793852
acetylene;2-ethylpyridine
CID 145358493

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium?
The IUPAC name of 1-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium (CID 4746644) is 1-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium.
What is the SMILES notation for 1-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium?
The canonical SMILES for 1-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium is C[NH+]1CC[NH+](C2CC[NH+](Cc3ccccn3)CC2)CC1.
What is the InChIKey of 1-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium?
The InChIKey is UGLRLWLHIAIMSJ-UHFFFAOYSA-Q. 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+3.
What are the key properties of 1-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium?
1-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium has a molecular weight of 277.44 g/mol, XLogP of -2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-1-ium-4-yl]piperazine-1,4-diium is sourced from PubChem (CID 4746644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).