2-[2-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethylsulfanylcarbonyloxy]ethoxy]ethoxy]ethyl 2-[[(2E,4E)-3-ethenyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)penta-2,4-dienylidene]amino]ethylsulfanylformate

C44H53N4O8S2+ — CID 58121437

IUPAC2-[2-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethylsulfanylcarbonyloxy]ethoxy]ethoxy]ethyl 2-[[(2E,4E)-3-ethenyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)penta-2,4-dienylidene]amino]ethylsulfanylformate
SMILESC=CC(/C=C/c1ccc2c(c1)OCCN2C)=C\C=N\CCSC(=O)OCCOCCOCCOC(=O)SCC[n+]1ccc(/C=C/c2ccc3c(c2)OCCN3C)cc1
InChIInChI=1S/C44H53N4O8S2/c1-4-35(5-7-37-9-11-39-41(33-37)53-23-20-46(39)2)13-16-45-17-31-57-43(49)55-29-27-51-25-26-52-28-30-56-44(50)58-32-22-48-18-14-36(15-19-48)6-8-38-10-12-40-42(34-38)54-24-21-47(40)3/h4-16,18-19,33-34H,1,17,20-32H2,2-3H3/q+1/b7-5+,35-13+,45-16+
InChIKeyRDYVOGWOLCONQY-LXVSUQTBSA-N
MW830.06 g/mol
LogP7.47
Rot. Bonds21

About 2-[2-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethylsulfanylcarbonyloxy]ethoxy]ethoxy]ethyl 2-[[(2E,4E)-3-ethenyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)penta-2,4-dienylidene]amino]ethylsulfanylformate

2-[2-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethylsulfanylcarbonyloxy]ethoxy]ethoxy]ethyl 2-[[(2E,4E)-3-ethenyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)penta-2,4-dienylidene]amino]ethylsulfanylformate (PubChem CID 58121437) has the molecular formula C44H53N4O8S2+ and a molecular weight of 830.06 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethylsulfanylcarbonyloxy]ethoxy]ethoxy]ethyl 2-[[(2E,4E)-3-ethenyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)penta-2,4-dienylidene]amino]ethylsulfanylformate.

Molecular Properties

Compound Name2-[2-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethylsulfanylcarbonyloxy]ethoxy]ethoxy]ethyl 2-[[(2E,4E)-3-ethenyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)penta-2,4-dienylidene]amino]ethylsulfanylformate
PubChem CID58121437
Molecular FormulaC44H53N4O8S2+
Molecular Weight830.06 g/mol
Exact Mass829.33
IUPAC Name2-[2-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethylsulfanylcarbonyloxy]ethoxy]ethoxy]ethyl 2-[[(2E,4E)-3-ethenyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)penta-2,4-dienylidene]amino]ethylsulfanylformate
SMILESC=CC(/C=C/c1ccc2c(c1)OCCN2C)=C\C=N\CCSC(=O)OCCOCCOCCOC(=O)SCC[n+]1ccc(/C=C/c2ccc3c(c2)OCCN3C)cc1
InChIInChI=1S/C44H53N4O8S2/c1-4-35(5-7-37-9-11-39-41(33-37)53-23-20-46(39)2)13-16-45-17-31-57-43(49)55-29-27-51-25-26-52-28-30-56-44(50)58-32-22-48-18-14-36(15-19-48)6-8-38-10-12-40-42(34-38)54-24-21-47(40)3/h4-16,18-19,33-34H,1,17,20-32H2,2-3H3/q+1/b7-5+,35-13+,45-16+
InChIKeyRDYVOGWOLCONQY-LXVSUQTBSA-N
XLogP7.47
TPSA112.24 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.06
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 2-[2-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethylsulfanylcarbonyloxy]ethoxy]ethoxy]ethyl 2-[[(2E,4E)-3-ethenyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)penta-2,4-dienylidene]amino]ethylsulfanylformate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethylsulfanylcarbonyloxy]ethoxy]ethoxy]ethyl 2-[[(2E,4E)-3-ethenyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)penta-2,4-dienylidene]amino]ethylsulfanylformate?
The IUPAC name of 2-[2-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethylsulfanylcarbonyloxy]ethoxy]ethoxy]ethyl 2-[[(2E,4E)-3-ethenyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)penta-2,4-dienylidene]amino]ethylsulfanylformate (CID 58121437) is 2-[2-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethylsulfanylcarbonyloxy]ethoxy]ethoxy]ethyl 2-[[(2E,4E)-3-ethenyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)penta-2,4-dienylidene]amino]ethylsulfanylformate.
What is the SMILES notation for 2-[2-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethylsulfanylcarbonyloxy]ethoxy]ethoxy]ethyl 2-[[(2E,4E)-3-ethenyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)penta-2,4-dienylidene]amino]ethylsulfanylformate?
The canonical SMILES for 2-[2-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethylsulfanylcarbonyloxy]ethoxy]ethoxy]ethyl 2-[[(2E,4E)-3-ethenyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)penta-2,4-dienylidene]amino]ethylsulfanylformate is C=CC(/C=C/c1ccc2c(c1)OCCN2C)=C\C=N\CCSC(=O)OCCOCCOCCOC(=O)SCC[n+]1ccc(/C=C/c2ccc3c(c2)OCCN3C)cc1.
What is the InChIKey of 2-[2-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethylsulfanylcarbonyloxy]ethoxy]ethoxy]ethyl 2-[[(2E,4E)-3-ethenyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)penta-2,4-dienylidene]amino]ethylsulfanylformate?
The InChIKey is RDYVOGWOLCONQY-LXVSUQTBSA-N. The full InChI is InChI=1S/C44H53N4O8S2/c1-4-35(5-7-37-9-11-39-41(33-37)53-23-20-46(39)2)13-16-45-17-31-57-43(49)55-29-27-51-25-26-52-28-30-56-44(50)58-32-22-48-18-14-36(15-19-48)6-8-38-10-12-40-42(34-38)54-24-21-47(40)3/h4-16,18-19,33-34H,1,17,20-32H2,2-3H3/q+1/b7-5+,35-13+,45-16+.
What are the key properties of 2-[2-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethylsulfanylcarbonyloxy]ethoxy]ethoxy]ethyl 2-[[(2E,4E)-3-ethenyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)penta-2,4-dienylidene]amino]ethylsulfanylformate?
2-[2-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethylsulfanylcarbonyloxy]ethoxy]ethoxy]ethyl 2-[[(2E,4E)-3-ethenyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)penta-2,4-dienylidene]amino]ethylsulfanylformate has a molecular weight of 830.06 g/mol, XLogP of 7.47, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethylsulfanylcarbonyloxy]ethoxy]ethoxy]ethyl 2-[[(2E,4E)-3-ethenyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)penta-2,4-dienylidene]amino]ethylsulfanylformate is sourced from PubChem (CID 58121437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).