4-pyridin-4-yl-1-[2-[2-[2-[6-[2-[2-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethyl]pyridin-1-ium

C42H45N4O6+3 — CID 135019372

IUPAC4-pyridin-4-yl-1-[2-[2-[2-[6-[2-[2-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethyl]pyridin-1-ium
SMILESc1cc(-c2cc[n+](CCO[CH+]COCCOc3ccc4cc(OCCOCCOCC[n+]5ccc(-c6ccncc6)cc5)ccc4c3)cc2)ccn1
InChIInChI=1S/C42H45N4O6/c1-3-41(51-31-29-49-27-25-47-23-21-45-17-9-37(10-18-45)35-5-13-43-14-6-35)34-40-2-4-42(33-39(1)40)52-32-30-50-28-26-48-24-22-46-19-11-38(12-20-46)36-7-15-44-16-8-36/h1-20,25,33-34H,21-24,26-32H2/q+3
InChIKeyDSNZOXCRMFTTLK-UHFFFAOYSA-N
MW701.84 g/mol
LogP5.92
Rot. Bonds22

About 4-pyridin-4-yl-1-[2-[2-[2-[6-[2-[2-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethyl]pyridin-1-ium

4-pyridin-4-yl-1-[2-[2-[2-[6-[2-[2-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethyl]pyridin-1-ium (PubChem CID 135019372) has the molecular formula C42H45N4O6+3 and a molecular weight of 701.84 g/mol. Its IUPAC name is 4-pyridin-4-yl-1-[2-[2-[2-[6-[2-[2-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethyl]pyridin-1-ium.

Molecular Properties

Compound Name4-pyridin-4-yl-1-[2-[2-[2-[6-[2-[2-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethyl]pyridin-1-ium
PubChem CID135019372
Molecular FormulaC42H45N4O6+3
Molecular Weight701.84 g/mol
Exact Mass701.33
IUPAC Name4-pyridin-4-yl-1-[2-[2-[2-[6-[2-[2-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethyl]pyridin-1-ium
SMILESc1cc(-c2cc[n+](CCO[CH+]COCCOc3ccc4cc(OCCOCCOCC[n+]5ccc(-c6ccncc6)cc5)ccc4c3)cc2)ccn1
InChIInChI=1S/C42H45N4O6/c1-3-41(51-31-29-49-27-25-47-23-21-45-17-9-37(10-18-45)35-5-13-43-14-6-35)34-40-2-4-42(33-39(1)40)52-32-30-50-28-26-48-24-22-46-19-11-38(12-20-46)36-7-15-44-16-8-36/h1-20,25,33-34H,21-24,26-32H2/q+3
InChIKeyDSNZOXCRMFTTLK-UHFFFAOYSA-N
XLogP5.92
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.84
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-[(3S)-1-benzylpiperidin-3-yl]oxyisoquinoline
CID 53320582
6-[(3R)-1-benzylpiperidin-3-yl]oxyisoquinoline
CID 53320583
1-(3-Naphthalen-2-yloxypropyl)-4-pyridin-4-ylpiperazine
CID 162646011
Isoquinolinium, 1-((4-(5-((6,7-dimethoxy-2-methylisoquinolinium-1-yl)methyl)-2-methoxyphenoxy)phenyl)methyl)-6,7-dimethoxy-2-methyl-
CID 73053
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-4-ylphenoxy)propan-2-ol
CID 90335126
2-(2-Naphthyloxy)-1-[4-(4-pyridylmethyl)piperazino]-1-ethanone
CID 1074775
3-[(4-Methoxyphenyl)-[4-[2-(1-piperidyl)ethoxy]phenyl]methyl]pyridine
CID 16125074
1-(2-Naphthalen-1-yloxyethyl)-4-pyridin-4-ylpiperazine
CID 171349388
1-[2-(4-Methoxyphenyl)ethyl-(pyridin-3-ylmethyl)amino]-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 172435278
2,3,10-Trimethoxy-9-(pyridin-2-ylmethoxy)-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium bromide
CID 172446449
2-[2-(2-Aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride
CID 171037987
2-[2-[[4-[Tris[4-[[6-(2-aminoethoxy)isoquinolin-2-ium-2-yl]methyl]phenyl]methyl]phenyl]methyl]isoquinolin-2-ium-6-yl]oxyethanamine tetrachloride
CID 177648291

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-yl-1-[2-[2-[2-[6-[2-[2-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethyl]pyridin-1-ium?
The IUPAC name of 4-pyridin-4-yl-1-[2-[2-[2-[6-[2-[2-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethyl]pyridin-1-ium (CID 135019372) is 4-pyridin-4-yl-1-[2-[2-[2-[6-[2-[2-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethyl]pyridin-1-ium.
What is the SMILES notation for 4-pyridin-4-yl-1-[2-[2-[2-[6-[2-[2-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethyl]pyridin-1-ium?
The canonical SMILES for 4-pyridin-4-yl-1-[2-[2-[2-[6-[2-[2-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethyl]pyridin-1-ium is c1cc(-c2cc[n+](CCO[CH+]COCCOc3ccc4cc(OCCOCCOCC[n+]5ccc(-c6ccncc6)cc5)ccc4c3)cc2)ccn1.
What is the InChIKey of 4-pyridin-4-yl-1-[2-[2-[2-[6-[2-[2-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethyl]pyridin-1-ium?
The InChIKey is DSNZOXCRMFTTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N4O6/c1-3-41(51-31-29-49-27-25-47-23-21-45-17-9-37(10-18-45)35-5-13-43-14-6-35)34-40-2-4-42(33-39(1)40)52-32-30-50-28-26-48-24-22-46-19-11-38(12-20-46)36-7-15-44-16-8-36/h1-20,25,33-34H,21-24,26-32H2/q+3.
What are the key properties of 4-pyridin-4-yl-1-[2-[2-[2-[6-[2-[2-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethyl]pyridin-1-ium?
4-pyridin-4-yl-1-[2-[2-[2-[6-[2-[2-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethyl]pyridin-1-ium has a molecular weight of 701.84 g/mol, XLogP of 5.92, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-yl-1-[2-[2-[2-[6-[2-[2-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]ethyl]pyridin-1-ium is sourced from PubChem (CID 135019372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).