sodium;1,2-bis(ethenyl)benzene;2-phenylethenesulfonate;5-phenylpenta-2,4-dienamide

C29H28NNaO4S — CID 158566274

IUPACsodium;1,2-bis(ethenyl)benzene;2-phenylethenesulfonate;5-phenylpenta-2,4-dienamide
SMILESC=Cc1ccccc1C=C.NC(=O)C=CC=Cc1ccccc1.O=S(=O)([O-])C=Cc1ccccc1.[Na+]
InChIInChI=1S/C11H11NO.C10H10.C8H8O3S.Na/c12-11(13)9-5-4-8-10-6-2-1-3-7-10;1-3-9-7-5-6-8-10(9)4-2;9-12(10,11)7-6-8-4-2-1-3-5-8;/h1-9H,(H2,12,13);3-8H,1-2H2;1-7H,(H,9,10,11);/q;;;+1/p-1
InChIKeyHRNAFZFAJCPQPI-UHFFFAOYSA-M
MW509.60 g/mol
LogP2.92
Rot. Bonds7

About sodium;1,2-bis(ethenyl)benzene;2-phenylethenesulfonate;5-phenylpenta-2,4-dienamide

sodium;1,2-bis(ethenyl)benzene;2-phenylethenesulfonate;5-phenylpenta-2,4-dienamide (PubChem CID 158566274) has the molecular formula C29H28NNaO4S and a molecular weight of 509.60 g/mol. Its IUPAC name is sodium;1,2-bis(ethenyl)benzene;2-phenylethenesulfonate;5-phenylpenta-2,4-dienamide.

Molecular Properties

Compound Namesodium;1,2-bis(ethenyl)benzene;2-phenylethenesulfonate;5-phenylpenta-2,4-dienamide
PubChem CID158566274
Molecular FormulaC29H28NNaO4S
Molecular Weight509.60 g/mol
Exact Mass509.16
IUPAC Namesodium;1,2-bis(ethenyl)benzene;2-phenylethenesulfonate;5-phenylpenta-2,4-dienamide
SMILESC=Cc1ccccc1C=C.NC(=O)C=CC=Cc1ccccc1.O=S(=O)([O-])C=Cc1ccccc1.[Na+]
InChIInChI=1S/C11H11NO.C10H10.C8H8O3S.Na/c12-11(13)9-5-4-8-10-6-2-1-3-7-10;1-3-9-7-5-6-8-10(9)4-2;9-12(10,11)7-6-8-4-2-1-3-5-8;/h1-9H,(H2,12,13);3-8H,1-2H2;1-7H,(H,9,10,11);/q;;;+1/p-1
InChIKeyHRNAFZFAJCPQPI-UHFFFAOYSA-M
XLogP2.92
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of sodium;1,2-bis(ethenyl)benzene;2-phenylethenesulfonate;5-phenylpenta-2,4-dienamide?
The IUPAC name of sodium;1,2-bis(ethenyl)benzene;2-phenylethenesulfonate;5-phenylpenta-2,4-dienamide (CID 158566274) is sodium;1,2-bis(ethenyl)benzene;2-phenylethenesulfonate;5-phenylpenta-2,4-dienamide.
What is the SMILES notation for sodium;1,2-bis(ethenyl)benzene;2-phenylethenesulfonate;5-phenylpenta-2,4-dienamide?
The canonical SMILES for sodium;1,2-bis(ethenyl)benzene;2-phenylethenesulfonate;5-phenylpenta-2,4-dienamide is C=Cc1ccccc1C=C.NC(=O)C=CC=Cc1ccccc1.O=S(=O)([O-])C=Cc1ccccc1.[Na+].
What is the InChIKey of sodium;1,2-bis(ethenyl)benzene;2-phenylethenesulfonate;5-phenylpenta-2,4-dienamide?
The InChIKey is HRNAFZFAJCPQPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11NO.C10H10.C8H8O3S.Na/c12-11(13)9-5-4-8-10-6-2-1-3-7-10;1-3-9-7-5-6-8-10(9)4-2;9-12(10,11)7-6-8-4-2-1-3-5-8;/h1-9H,(H2,12,13);3-8H,1-2H2;1-7H,(H,9,10,11);/q;;;+1/p-1.
What are the key properties of sodium;1,2-bis(ethenyl)benzene;2-phenylethenesulfonate;5-phenylpenta-2,4-dienamide?
sodium;1,2-bis(ethenyl)benzene;2-phenylethenesulfonate;5-phenylpenta-2,4-dienamide has a molecular weight of 509.60 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,2-bis(ethenyl)benzene;2-phenylethenesulfonate;5-phenylpenta-2,4-dienamide is sourced from PubChem (CID 158566274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).