sodium 3-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate

C29H21ClNNaO2S — CID 69410797

IUPACsodium 3-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate
SMILESO=C([O-])CCSC1c2ccccc2C=Cc2ccc(/C=C/c3ccc4ccc(Cl)cc4n3)cc21.[Na+]
InChIInChI=1S/C29H22ClNO2S.Na/c30-23-12-10-22-11-14-24(31-27(22)18-23)13-6-19-5-7-21-9-8-20-3-1-2-4-25(20)29(26(21)17-19)34-16-15-28(32)33;/h1-14,17-18,29H,15-16H2,(H,32,33);/q;+1/p-1/b13-6+;
InChIKeyZMNPQFOTTIVWOF-AWFSDRIXSA-M
MW506.00 g/mol
LogP3.51
Rot. Bonds6

About sodium 3-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate

sodium 3-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate (PubChem CID 69410797) has the molecular formula C29H21ClNNaO2S and a molecular weight of 506.00 g/mol. Its IUPAC name is sodium 3-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate.

Molecular Properties

Compound Namesodium 3-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate
PubChem CID69410797
Molecular FormulaC29H21ClNNaO2S
Molecular Weight506.00 g/mol
Exact Mass505.09
IUPAC Namesodium 3-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate
SMILESO=C([O-])CCSC1c2ccccc2C=Cc2ccc(/C=C/c3ccc4ccc(Cl)cc4n3)cc21.[Na+]
InChIInChI=1S/C29H22ClNO2S.Na/c30-23-12-10-22-11-14-24(31-27(22)18-23)13-6-19-5-7-21-9-8-20-3-1-2-4-25(20)29(26(21)17-19)34-16-15-28(32)33;/h1-14,17-18,29H,15-16H2,(H,32,33);/q;+1/p-1/b13-6+;
InChIKeyZMNPQFOTTIVWOF-AWFSDRIXSA-M
XLogP3.51
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 3-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate?
The IUPAC name of sodium 3-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate (CID 69410797) is sodium 3-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate.
What is the SMILES notation for sodium 3-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate?
The canonical SMILES for sodium 3-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate is O=C([O-])CCSC1c2ccccc2C=Cc2ccc(/C=C/c3ccc4ccc(Cl)cc4n3)cc21.[Na+].
What is the InChIKey of sodium 3-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate?
The InChIKey is ZMNPQFOTTIVWOF-AWFSDRIXSA-M. The full InChI is InChI=1S/C29H22ClNO2S.Na/c30-23-12-10-22-11-14-24(31-27(22)18-23)13-6-19-5-7-21-9-8-20-3-1-2-4-25(20)29(26(21)17-19)34-16-15-28(32)33;/h1-14,17-18,29H,15-16H2,(H,32,33);/q;+1/p-1/b13-6+;.
What are the key properties of sodium 3-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate?
sodium 3-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate has a molecular weight of 506.00 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]sulfanyl]propanoate is sourced from PubChem (CID 69410797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).