sodium (2E,4E)-5-[4-(dimethylamino)phenyl]-3-methylpenta-2,4-dienoate

C14H16NNaO2 — CID 23677846

IUPACsodium (2E,4E)-5-[4-(dimethylamino)phenyl]-3-methylpenta-2,4-dienoate
SMILESCC(/C=C/c1ccc(N(C)C)cc1)=C\C(=O)[O-].[Na+]
InChIInChI=1S/C14H17NO2.Na/c1-11(10-14(16)17)4-5-12-6-8-13(9-7-12)15(2)3;/h4-10H,1-3H3,(H,16,17);/q;+1/p-1/b5-4+,11-10+;
InChIKeyISYXALXCEBIYTM-XTMGEDCVSA-M
MW253.28 g/mol
LogP-1.53
Rot. Bonds4

About sodium (2E,4E)-5-[4-(dimethylamino)phenyl]-3-methylpenta-2,4-dienoate

sodium (2E,4E)-5-[4-(dimethylamino)phenyl]-3-methylpenta-2,4-dienoate (PubChem CID 23677846) has the molecular formula C14H16NNaO2 and a molecular weight of 253.28 g/mol. Its IUPAC name is sodium (2E,4E)-5-[4-(dimethylamino)phenyl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namesodium (2E,4E)-5-[4-(dimethylamino)phenyl]-3-methylpenta-2,4-dienoate
PubChem CID23677846
Molecular FormulaC14H16NNaO2
Molecular Weight253.28 g/mol
Exact Mass253.11
IUPAC Namesodium (2E,4E)-5-[4-(dimethylamino)phenyl]-3-methylpenta-2,4-dienoate
SMILESCC(/C=C/c1ccc(N(C)C)cc1)=C\C(=O)[O-].[Na+]
InChIInChI=1S/C14H17NO2.Na/c1-11(10-14(16)17)4-5-12-6-8-13(9-7-12)15(2)3;/h4-10H,1-3H3,(H,16,17);/q;+1/p-1/b5-4+,11-10+;
InChIKeyISYXALXCEBIYTM-XTMGEDCVSA-M
XLogP-1.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-1.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (2E,4E)-5-[4-(dimethylamino)phenyl]-3-methylpenta-2,4-dienoate?
The IUPAC name of sodium (2E,4E)-5-[4-(dimethylamino)phenyl]-3-methylpenta-2,4-dienoate (CID 23677846) is sodium (2E,4E)-5-[4-(dimethylamino)phenyl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for sodium (2E,4E)-5-[4-(dimethylamino)phenyl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for sodium (2E,4E)-5-[4-(dimethylamino)phenyl]-3-methylpenta-2,4-dienoate is CC(/C=C/c1ccc(N(C)C)cc1)=C\C(=O)[O-].[Na+].
What is the InChIKey of sodium (2E,4E)-5-[4-(dimethylamino)phenyl]-3-methylpenta-2,4-dienoate?
The InChIKey is ISYXALXCEBIYTM-XTMGEDCVSA-M. The full InChI is InChI=1S/C14H17NO2.Na/c1-11(10-14(16)17)4-5-12-6-8-13(9-7-12)15(2)3;/h4-10H,1-3H3,(H,16,17);/q;+1/p-1/b5-4+,11-10+;.
What are the key properties of sodium (2E,4E)-5-[4-(dimethylamino)phenyl]-3-methylpenta-2,4-dienoate?
sodium (2E,4E)-5-[4-(dimethylamino)phenyl]-3-methylpenta-2,4-dienoate has a molecular weight of 253.28 g/mol, XLogP of -1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2E,4E)-5-[4-(dimethylamino)phenyl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 23677846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).