(2E,4E)-N-[2-[2-(2-methyl-6-phenyl-4-pyridin-2-ylpyridin-1-ium-1-yl)ethylsulfanyl]ethyl]-1-phenyl-3-pyridin-2-ylhexa-2,4-dien-1-imine

C38H37N4S+ — CID 142064365

IUPAC(2E,4E)-N-[2-[2-(2-methyl-6-phenyl-4-pyridin-2-ylpyridin-1-ium-1-yl)ethylsulfanyl]ethyl]-1-phenyl-3-pyridin-2-ylhexa-2,4-dien-1-imine
SMILESC/C=C/C(=C\C(=N/CCSCC[n+]1c(C)cc(-c2ccccn2)cc1-c1ccccc1)c1ccccc1)c1ccccn1
InChIInChI=1S/C38H37N4S/c1-3-14-33(35-19-10-12-21-39-35)28-37(31-15-6-4-7-16-31)41-23-25-43-26-24-42-30(2)27-34(36-20-11-13-22-40-36)29-38(42)32-17-8-5-9-18-32/h3-22,27-29H,23-26H2,1-2H3/q+1/b14-3+,33-28+,41-37+
InChIKeyUWQIMAISLSPLIZ-QAIORFQTSA-N
MW581.81 g/mol
LogP8.29
Rot. Bonds12

About (2E,4E)-N-[2-[2-(2-methyl-6-phenyl-4-pyridin-2-ylpyridin-1-ium-1-yl)ethylsulfanyl]ethyl]-1-phenyl-3-pyridin-2-ylhexa-2,4-dien-1-imine

(2E,4E)-N-[2-[2-(2-methyl-6-phenyl-4-pyridin-2-ylpyridin-1-ium-1-yl)ethylsulfanyl]ethyl]-1-phenyl-3-pyridin-2-ylhexa-2,4-dien-1-imine (PubChem CID 142064365) has the molecular formula C38H37N4S+ and a molecular weight of 581.81 g/mol. Its IUPAC name is (2E,4E)-N-[2-[2-(2-methyl-6-phenyl-4-pyridin-2-ylpyridin-1-ium-1-yl)ethylsulfanyl]ethyl]-1-phenyl-3-pyridin-2-ylhexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E,4E)-N-[2-[2-(2-methyl-6-phenyl-4-pyridin-2-ylpyridin-1-ium-1-yl)ethylsulfanyl]ethyl]-1-phenyl-3-pyridin-2-ylhexa-2,4-dien-1-imine
PubChem CID142064365
Molecular FormulaC38H37N4S+
Molecular Weight581.81 g/mol
Exact Mass581.27
IUPAC Name(2E,4E)-N-[2-[2-(2-methyl-6-phenyl-4-pyridin-2-ylpyridin-1-ium-1-yl)ethylsulfanyl]ethyl]-1-phenyl-3-pyridin-2-ylhexa-2,4-dien-1-imine
SMILESC/C=C/C(=C\C(=N/CCSCC[n+]1c(C)cc(-c2ccccn2)cc1-c1ccccc1)c1ccccc1)c1ccccn1
InChIInChI=1S/C38H37N4S/c1-3-14-33(35-19-10-12-21-39-35)28-37(31-15-6-4-7-16-31)41-23-25-43-26-24-42-30(2)27-34(36-20-11-13-22-40-36)29-38(42)32-17-8-5-9-18-32/h3-22,27-29H,23-26H2,1-2H3/q+1/b14-3+,33-28+,41-37+
InChIKeyUWQIMAISLSPLIZ-QAIORFQTSA-N
XLogP8.29
TPSA42.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.81
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2E,4E)-N-[2-[2-(2-methyl-6-phenyl-4-pyridin-2-ylpyridin-1-ium-1-yl)ethylsulfanyl]ethyl]-1-phenyl-3-pyridin-2-ylhexa-2,4-dien-1-imine with MolForge

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Related Compounds

2-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]pyridine
CID 139420658
4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;pent-2-ene;2-phenylpyridine
CID 155691096
ethane;2-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine
CID 145320713
2,4-diphenyl-1-prop-2-enyl-6-pyridin-2-ylpyridin-1-ium
CID 3756688
2-[3-[(2E)-5-methylhexa-2,4-dien-3-yl]phenyl]pyridine
CID 155016895
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]-6-phenyl-1,3,5-triazine
CID 144875855
(2E,4E)-hexa-2,4-dienoic acid;2-phenylpyridine
CID 175021923
2,6-dimethyl-4-phenyl-1-propylpyridin-1-ium
CID 15193545
2-[3-(3-methylphenyl)-5-pyridin-2-ylphenyl]pyridine
CID 123620977
2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine
CID 121313286
1-benzyl-2,4-diphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate
CID 13016807
(E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid
CID 82544253

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[2-[2-(2-methyl-6-phenyl-4-pyridin-2-ylpyridin-1-ium-1-yl)ethylsulfanyl]ethyl]-1-phenyl-3-pyridin-2-ylhexa-2,4-dien-1-imine?
The IUPAC name of (2E,4E)-N-[2-[2-(2-methyl-6-phenyl-4-pyridin-2-ylpyridin-1-ium-1-yl)ethylsulfanyl]ethyl]-1-phenyl-3-pyridin-2-ylhexa-2,4-dien-1-imine (CID 142064365) is (2E,4E)-N-[2-[2-(2-methyl-6-phenyl-4-pyridin-2-ylpyridin-1-ium-1-yl)ethylsulfanyl]ethyl]-1-phenyl-3-pyridin-2-ylhexa-2,4-dien-1-imine.
What is the SMILES notation for (2E,4E)-N-[2-[2-(2-methyl-6-phenyl-4-pyridin-2-ylpyridin-1-ium-1-yl)ethylsulfanyl]ethyl]-1-phenyl-3-pyridin-2-ylhexa-2,4-dien-1-imine?
The canonical SMILES for (2E,4E)-N-[2-[2-(2-methyl-6-phenyl-4-pyridin-2-ylpyridin-1-ium-1-yl)ethylsulfanyl]ethyl]-1-phenyl-3-pyridin-2-ylhexa-2,4-dien-1-imine is C/C=C/C(=C\C(=N/CCSCC[n+]1c(C)cc(-c2ccccn2)cc1-c1ccccc1)c1ccccc1)c1ccccn1.
What is the InChIKey of (2E,4E)-N-[2-[2-(2-methyl-6-phenyl-4-pyridin-2-ylpyridin-1-ium-1-yl)ethylsulfanyl]ethyl]-1-phenyl-3-pyridin-2-ylhexa-2,4-dien-1-imine?
The InChIKey is UWQIMAISLSPLIZ-QAIORFQTSA-N. The full InChI is InChI=1S/C38H37N4S/c1-3-14-33(35-19-10-12-21-39-35)28-37(31-15-6-4-7-16-31)41-23-25-43-26-24-42-30(2)27-34(36-20-11-13-22-40-36)29-38(42)32-17-8-5-9-18-32/h3-22,27-29H,23-26H2,1-2H3/q+1/b14-3+,33-28+,41-37+.
What are the key properties of (2E,4E)-N-[2-[2-(2-methyl-6-phenyl-4-pyridin-2-ylpyridin-1-ium-1-yl)ethylsulfanyl]ethyl]-1-phenyl-3-pyridin-2-ylhexa-2,4-dien-1-imine?
(2E,4E)-N-[2-[2-(2-methyl-6-phenyl-4-pyridin-2-ylpyridin-1-ium-1-yl)ethylsulfanyl]ethyl]-1-phenyl-3-pyridin-2-ylhexa-2,4-dien-1-imine has a molecular weight of 581.81 g/mol, XLogP of 8.29, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[2-[2-(2-methyl-6-phenyl-4-pyridin-2-ylpyridin-1-ium-1-yl)ethylsulfanyl]ethyl]-1-phenyl-3-pyridin-2-ylhexa-2,4-dien-1-imine is sourced from PubChem (CID 142064365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).