sodium 4-[4-[4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate

C28H37N2NaO3 — CID 102092934

IUPACsodium 4-[4-[4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate
SMILESCCc1c(C(=O)c2ccc(NC/C=C(\C)CCC=C(C)C)cc2)cc(CCCC(=O)[O-])n1C.[Na+]
InChIInChI=1S/C28H38N2O3.Na/c1-6-26-25(19-24(30(26)5)11-8-12-27(31)32)28(33)22-13-15-23(16-14-22)29-18-17-21(4)10-7-9-20(2)3;/h9,13-17,19,29H,6-8,10-12,18H2,1-5H3,(H,31,32);/q;+1/p-1/b21-17+;
InChIKeyLKZLKGSLTYACSG-DIRYEVLESA-M
MW472.61 g/mol
LogP2.00
Rot. Bonds13

About sodium 4-[4-[4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate

sodium 4-[4-[4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate (PubChem CID 102092934) has the molecular formula C28H37N2NaO3 and a molecular weight of 472.61 g/mol. Its IUPAC name is sodium 4-[4-[4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate.

Molecular Properties

Compound Namesodium 4-[4-[4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate
PubChem CID102092934
Molecular FormulaC28H37N2NaO3
Molecular Weight472.61 g/mol
Exact Mass472.27
IUPAC Namesodium 4-[4-[4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate
SMILESCCc1c(C(=O)c2ccc(NC/C=C(\C)CCC=C(C)C)cc2)cc(CCCC(=O)[O-])n1C.[Na+]
InChIInChI=1S/C28H38N2O3.Na/c1-6-26-25(19-24(30(26)5)11-8-12-27(31)32)28(33)22-13-15-23(16-14-22)29-18-17-21(4)10-7-9-20(2)3;/h9,13-17,19,29H,6-8,10-12,18H2,1-5H3,(H,31,32);/q;+1/p-1/b21-17+;
InChIKeyLKZLKGSLTYACSG-DIRYEVLESA-M
XLogP2.00
TPSA74.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3,7,11-trimethyldodeca-2,6,10-trienylamino)benzoic acid
CID 67762934
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline
CID 173081680
4-[4-[3-(2,2-diphenylethylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoic acid
CID 139750261
4-[5-ethyl-1-methyl-4-[3-(6-methylheptylamino)benzoyl]pyrrol-2-yl]butanoic acid
CID 139750199
4-hydroxy-3-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoic acid
CID 25106251
4-butoxy-1-butyl-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one
CID 23301254
sodium 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoate
CID 160844928
1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one
CID 23300272
4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-[[2-[(4-hydroxyphenyl)methoxy]acetyl]-octylamino]benzoic acid
CID 140995415
N-[(Z)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]-4-(propanoylamino)benzamide
CID 6135333
N-[(2Z)-3,7-dimethylocta-2,6-dienyl]acetamide
CID 14993064
N,N'-bis[(2E)-3,7-dimethylocta-2,6-dienyl]oxamide
CID 59266741

Frequently Asked Questions

What is the IUPAC name of sodium 4-[4-[4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate?
The IUPAC name of sodium 4-[4-[4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate (CID 102092934) is sodium 4-[4-[4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate.
What is the SMILES notation for sodium 4-[4-[4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate?
The canonical SMILES for sodium 4-[4-[4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate is CCc1c(C(=O)c2ccc(NC/C=C(\C)CCC=C(C)C)cc2)cc(CCCC(=O)[O-])n1C.[Na+].
What is the InChIKey of sodium 4-[4-[4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate?
The InChIKey is LKZLKGSLTYACSG-DIRYEVLESA-M. The full InChI is InChI=1S/C28H38N2O3.Na/c1-6-26-25(19-24(30(26)5)11-8-12-27(31)32)28(33)22-13-15-23(16-14-22)29-18-17-21(4)10-7-9-20(2)3;/h9,13-17,19,29H,6-8,10-12,18H2,1-5H3,(H,31,32);/q;+1/p-1/b21-17+;.
What are the key properties of sodium 4-[4-[4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate?
sodium 4-[4-[4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate has a molecular weight of 472.61 g/mol, XLogP of 2.00, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4-[4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate is sourced from PubChem (CID 102092934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).