4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium

C48H66N2O2+2 — CID 5467268

IUPAC4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium
SMILESCCCCCCCOc1ccc(/C=C\c2cc[n+](CCCCCCCC[n+]3ccc(/C=C\c4ccc(OCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H66N2O2/c1-3-5-7-13-17-41-51-47-27-23-43(24-28-47)19-21-45-31-37-49(38-32-45)35-15-11-9-10-12-16-36-50-39-33-46(34-40-50)22-20-44-25-29-48(30-26-44)52-42-18-14-8-6-4-2/h19-34,37-40H,3-18,35-36,41-42H2,1-2H3/q+2/b21-19-,22-20-
InChIKeyMXMFAIODOREQAB-WRBBJXAJSA-N
MW703.07 g/mol
LogP12.34
Rot. Bonds27

About 4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium

4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium (PubChem CID 5467268) has the molecular formula C48H66N2O2+2 and a molecular weight of 703.07 g/mol. Its IUPAC name is 4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium.

Molecular Properties

Compound Name4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium
PubChem CID5467268
Molecular FormulaC48H66N2O2+2
Molecular Weight703.07 g/mol
Exact Mass702.51
IUPAC Name4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium
SMILESCCCCCCCOc1ccc(/C=C\c2cc[n+](CCCCCCCC[n+]3ccc(/C=C\c4ccc(OCCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H66N2O2/c1-3-5-7-13-17-41-51-47-27-23-43(24-28-47)19-21-45-31-37-49(38-32-45)35-15-11-9-10-12-16-36-50-39-33-46(34-40-50)22-20-44-25-29-48(30-26-44)52-42-18-14-8-6-4-2/h19-34,37-40H,3-18,35-36,41-42H2,1-2H3/q+2/b21-19-,22-20-
InChIKeyMXMFAIODOREQAB-WRBBJXAJSA-N
XLogP12.34
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.07
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium?
The IUPAC name of 4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium (CID 5467268) is 4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium.
What is the SMILES notation for 4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium?
The canonical SMILES for 4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium is CCCCCCCOc1ccc(/C=C\c2cc[n+](CCCCCCCC[n+]3ccc(/C=C\c4ccc(OCCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium?
The InChIKey is MXMFAIODOREQAB-WRBBJXAJSA-N. The full InChI is InChI=1S/C48H66N2O2/c1-3-5-7-13-17-41-51-47-27-23-43(24-28-47)19-21-45-31-37-49(38-32-45)35-15-11-9-10-12-16-36-50-39-33-46(34-40-50)22-20-44-25-29-48(30-26-44)52-42-18-14-8-6-4-2/h19-34,37-40H,3-18,35-36,41-42H2,1-2H3/q+2/b21-19-,22-20-.
What are the key properties of 4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium?
4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium has a molecular weight of 703.07 g/mol, XLogP of 12.34, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(4-heptoxyphenyl)ethenyl]-1-[8-[4-[(Z)-2-(4-heptoxyphenyl)ethenyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium is sourced from PubChem (CID 5467268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).