(3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone

C19H25N3O3+2 — CID 4744262

IUPAC(3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CC[NH+](Cc3cc[nH+]cc3)CC2)c1
InChIInChI=1S/C19H23N3O3/c1-24-17-11-16(12-18(13-17)25-2)19(23)22-9-7-21(8-10-22)14-15-3-5-20-6-4-15/h3-6,11-13H,7-10,14H2,1-2H3/p+2
InChIKeyONHIRFWQHRNEKN-UHFFFAOYSA-P
MW343.43 g/mol
LogP0.06
Rot. Bonds5

About (3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone

(3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 4744262) has the molecular formula C19H25N3O3+2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID4744262
Molecular FormulaC19H25N3O3+2
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CC[NH+](Cc3cc[nH+]cc3)CC2)c1
InChIInChI=1S/C19H23N3O3/c1-24-17-11-16(12-18(13-17)25-2)19(23)22-9-7-21(8-10-22)14-15-3-5-20-6-4-15/h3-6,11-13H,7-10,14H2,1-2H3/p+2
InChIKeyONHIRFWQHRNEKN-UHFFFAOYSA-P
XLogP0.06
TPSA57.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone with MolForge

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Related Compounds

(3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 6958857
[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
CID 4744212
(3-methoxyphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4754563
(4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 3296857
[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754056
[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
(2-fluorophenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3348086
[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 4755638
(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone
CID 9041611
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744245
[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754055

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 4744262) is (3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone is COc1cc(OC)cc(C(=O)N2CC[NH+](Cc3cc[nH+]cc3)CC2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is ONHIRFWQHRNEKN-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H23N3O3/c1-24-17-11-16(12-18(13-17)25-2)19(23)22-9-7-21(8-10-22)14-15-3-5-20-6-4-15/h3-6,11-13H,7-10,14H2,1-2H3/p+2.
What are the key properties of (3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
(3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 343.43 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 4744262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).