4-[[(2E,6E)-3,7-dimethyl-9-phenylnona-2,6-dienyl]-dimethylazaniumyl]butane-1-sulfonate

C23H37NO3S — CID 10692790

IUPAC4-[[(2E,6E)-3,7-dimethyl-9-phenylnona-2,6-dienyl]-dimethylazaniumyl]butane-1-sulfonate
SMILESC/C(=C\C[N+](C)(C)CCCCS(=O)(=O)[O-])CC/C=C(\C)CCc1ccccc1
InChIInChI=1S/C23H37NO3S/c1-21(15-16-23-13-6-5-7-14-23)11-10-12-22(2)17-19-24(3,4)18-8-9-20-28(25,26)27/h5-7,11,13-14,17H,8-10,12,15-16,18-20H2,1-4H3/b21-11+,22-17+
InChIKeyHPCOCZKYOKIDAG-CZYWBIRRSA-N
MW407.62 g/mol
LogP4.69
Rot. Bonds13

About 4-[[(2E,6E)-3,7-dimethyl-9-phenylnona-2,6-dienyl]-dimethylazaniumyl]butane-1-sulfonate

4-[[(2E,6E)-3,7-dimethyl-9-phenylnona-2,6-dienyl]-dimethylazaniumyl]butane-1-sulfonate (PubChem CID 10692790) has the molecular formula C23H37NO3S and a molecular weight of 407.62 g/mol. Its IUPAC name is 4-[[(2E,6E)-3,7-dimethyl-9-phenylnona-2,6-dienyl]-dimethylazaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[[(2E,6E)-3,7-dimethyl-9-phenylnona-2,6-dienyl]-dimethylazaniumyl]butane-1-sulfonate
PubChem CID10692790
Molecular FormulaC23H37NO3S
Molecular Weight407.62 g/mol
Exact Mass407.25
IUPAC Name4-[[(2E,6E)-3,7-dimethyl-9-phenylnona-2,6-dienyl]-dimethylazaniumyl]butane-1-sulfonate
SMILESC/C(=C\C[N+](C)(C)CCCCS(=O)(=O)[O-])CC/C=C(\C)CCc1ccccc1
InChIInChI=1S/C23H37NO3S/c1-21(15-16-23-13-6-5-7-14-23)11-10-12-22(2)17-19-24(3,4)18-8-9-20-28(25,26)27/h5-7,11,13-14,17H,8-10,12,15-16,18-20H2,1-4H3/b21-11+,22-17+
InChIKeyHPCOCZKYOKIDAG-CZYWBIRRSA-N
XLogP4.69
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.62
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[(2E,6E)-3,7-dimethyl-9-phenylnona-2,6-dienyl]-dimethylazaniumyl]butane-1-sulfonate with MolForge

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Related Compounds

(3-methyl-6-phenylhex-3-enyl)benzene
CID 175487597
4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenylnonyl]-dimethylazaniumyl]butane-1-sulfonate
CID 10674696
4-methyl-7-phenylhept-4-en-1-ol
CID 71353866
4-[dimethyl-[(2E,6E)-3,7,10-trimethylundeca-2,6,9-trienyl]azaniumyl]-2-hydroxybutane-1-sulfonate
CID 10667958
(E)-4-methyl-6-phenylhex-3-enoic acid
CID 129195259
dimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate
CID 141444540
(2E,6E,10E)-3,7,11-trimethyl-12-phenyldodeca-2,6,10-trien-1-ol
CID 53310712
(2E,6E)-3,7-dimethyl-8-phenylocta-2,6-dien-1-ol
CID 15380841
10-(benzenesulfonyl)-4,8-dimethyldeca-4,8-dien-1-ol
CID 71349271
[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonyl-dimethyl-(2-phenylethyl)azanium bromide
CID 140987342
dimethyl-[6-(4-phenylphenyl)hexyl]-(4-sulfobutyl)azanium
CID 11796239
6,10-dimethyl-11-phenylundeca-5,9-dien-2-ol
CID 123873532

Frequently Asked Questions

What is the IUPAC name of 4-[[(2E,6E)-3,7-dimethyl-9-phenylnona-2,6-dienyl]-dimethylazaniumyl]butane-1-sulfonate?
The IUPAC name of 4-[[(2E,6E)-3,7-dimethyl-9-phenylnona-2,6-dienyl]-dimethylazaniumyl]butane-1-sulfonate (CID 10692790) is 4-[[(2E,6E)-3,7-dimethyl-9-phenylnona-2,6-dienyl]-dimethylazaniumyl]butane-1-sulfonate.
What is the SMILES notation for 4-[[(2E,6E)-3,7-dimethyl-9-phenylnona-2,6-dienyl]-dimethylazaniumyl]butane-1-sulfonate?
The canonical SMILES for 4-[[(2E,6E)-3,7-dimethyl-9-phenylnona-2,6-dienyl]-dimethylazaniumyl]butane-1-sulfonate is C/C(=C\C[N+](C)(C)CCCCS(=O)(=O)[O-])CC/C=C(\C)CCc1ccccc1.
What is the InChIKey of 4-[[(2E,6E)-3,7-dimethyl-9-phenylnona-2,6-dienyl]-dimethylazaniumyl]butane-1-sulfonate?
The InChIKey is HPCOCZKYOKIDAG-CZYWBIRRSA-N. The full InChI is InChI=1S/C23H37NO3S/c1-21(15-16-23-13-6-5-7-14-23)11-10-12-22(2)17-19-24(3,4)18-8-9-20-28(25,26)27/h5-7,11,13-14,17H,8-10,12,15-16,18-20H2,1-4H3/b21-11+,22-17+.
What are the key properties of 4-[[(2E,6E)-3,7-dimethyl-9-phenylnona-2,6-dienyl]-dimethylazaniumyl]butane-1-sulfonate?
4-[[(2E,6E)-3,7-dimethyl-9-phenylnona-2,6-dienyl]-dimethylazaniumyl]butane-1-sulfonate has a molecular weight of 407.62 g/mol, XLogP of 4.69, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E,6E)-3,7-dimethyl-9-phenylnona-2,6-dienyl]-dimethylazaniumyl]butane-1-sulfonate is sourced from PubChem (CID 10692790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).