N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-1-ium-1-amine

C35H43N4O6+ — CID 87954666

IUPACN,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-1-ium-1-amine
SMILESCOc1cc(-c2cc(CN[N+]3(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CCCCC3)ccn2)cc(OC)c1OC
InChIInChI=1S/C35H43N4O6/c1-40-30-18-26(19-31(41-2)34(30)44-5)28-16-24(10-12-36-28)22-38-39(14-8-7-9-15-39)23-25-11-13-37-29(17-25)27-20-32(42-3)35(45-6)33(21-27)43-4/h10-13,16-21,38H,7-9,14-15,22-23H2,1-6H3/q+1
InChIKeyRHGMWZDJEYOSEF-UHFFFAOYSA-N
MW615.75 g/mol
LogP6.07
Rot. Bonds13

About N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-1-ium-1-amine

N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-1-ium-1-amine (PubChem CID 87954666) has the molecular formula C35H43N4O6+ and a molecular weight of 615.75 g/mol. Its IUPAC name is N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-1-ium-1-amine.

Molecular Properties

Compound NameN,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-1-ium-1-amine
PubChem CID87954666
Molecular FormulaC35H43N4O6+
Molecular Weight615.75 g/mol
Exact Mass615.32
IUPAC NameN,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-1-ium-1-amine
SMILESCOc1cc(-c2cc(CN[N+]3(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CCCCC3)ccn2)cc(OC)c1OC
InChIInChI=1S/C35H43N4O6/c1-40-30-18-26(19-31(41-2)34(30)44-5)28-16-24(10-12-36-28)22-38-39(14-8-7-9-15-39)23-25-11-13-37-29(17-25)27-20-32(42-3)35(45-6)33(21-27)43-4/h10-13,16-21,38H,7-9,14-15,22-23H2,1-6H3/q+1
InChIKeyRHGMWZDJEYOSEF-UHFFFAOYSA-N
XLogP6.07
TPSA93.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.75
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-1-ium-1-amine with MolForge

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Related Compounds

4-(piperidin-1-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyridine;tetrahydrochloride
CID 141070239
3-[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]propan-1-ol
CID 18674989
4-[(4-methylpiperidin-1-yl)methyl]-2-(3,4,5-trimethoxyphenyl)pyridine
CID 21338831
(3S)-N-methyl-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine
CID 12043144
ethane;1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-one
CID 142818332
ethane;3-methoxy-5-[4-[[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methyl]-2-pyridinyl]benzene-1,2-diol
CID 142882142
(3S)-N-methyl-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]pyrrolidin-3-amine;tetrahydrochloride
CID 68918610
1-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
CID 18546806
phenyl-[4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 18546829
N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 12043139
2-(3,4,5-trimethoxyphenyl)pyridine-4-carboxylate
CID 22938063
N-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 18342996

Frequently Asked Questions

What is the IUPAC name of N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-1-ium-1-amine?
The IUPAC name of N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-1-ium-1-amine (CID 87954666) is N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-1-ium-1-amine.
What is the SMILES notation for N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-1-ium-1-amine?
The canonical SMILES for N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-1-ium-1-amine is COc1cc(-c2cc(CN[N+]3(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CCCCC3)ccn2)cc(OC)c1OC.
What is the InChIKey of N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-1-ium-1-amine?
The InChIKey is RHGMWZDJEYOSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N4O6/c1-40-30-18-26(19-31(41-2)34(30)44-5)28-16-24(10-12-36-28)22-38-39(14-8-7-9-15-39)23-25-11-13-37-29(17-25)27-20-32(42-3)35(45-6)33(21-27)43-4/h10-13,16-21,38H,7-9,14-15,22-23H2,1-6H3/q+1.
What are the key properties of N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-1-ium-1-amine?
N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-1-ium-1-amine has a molecular weight of 615.75 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-1-ium-1-amine is sourced from PubChem (CID 87954666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).