4-[dimethyl-[(2E,6E)-3,7,10-trimethylundeca-2,6,9-trienyl]azaniumyl]-2-hydroxybutane-1-sulfonate

C20H37NO4S — CID 10667958

IUPAC4-[dimethyl-[(2E,6E)-3,7,10-trimethylundeca-2,6,9-trienyl]azaniumyl]-2-hydroxybutane-1-sulfonate
SMILESCC(C)=CC/C(C)=C/CC/C(C)=C/C[N+](C)(C)CCC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C20H37NO4S/c1-17(2)10-11-18(3)8-7-9-19(4)12-14-21(5,6)15-13-20(22)16-26(23,24)25/h8,10,12,20,22H,7,9,11,13-16H2,1-6H3/b18-8+,19-12+
InChIKeyKUMFZVYOEXCLIX-BBHLRKQCSA-N
MW387.59 g/mol
LogP3.39
Rot. Bonds12

About 4-[dimethyl-[(2E,6E)-3,7,10-trimethylundeca-2,6,9-trienyl]azaniumyl]-2-hydroxybutane-1-sulfonate

4-[dimethyl-[(2E,6E)-3,7,10-trimethylundeca-2,6,9-trienyl]azaniumyl]-2-hydroxybutane-1-sulfonate (PubChem CID 10667958) has the molecular formula C20H37NO4S and a molecular weight of 387.59 g/mol. Its IUPAC name is 4-[dimethyl-[(2E,6E)-3,7,10-trimethylundeca-2,6,9-trienyl]azaniumyl]-2-hydroxybutane-1-sulfonate.

Molecular Properties

Compound Name4-[dimethyl-[(2E,6E)-3,7,10-trimethylundeca-2,6,9-trienyl]azaniumyl]-2-hydroxybutane-1-sulfonate
PubChem CID10667958
Molecular FormulaC20H37NO4S
Molecular Weight387.59 g/mol
Exact Mass387.24
IUPAC Name4-[dimethyl-[(2E,6E)-3,7,10-trimethylundeca-2,6,9-trienyl]azaniumyl]-2-hydroxybutane-1-sulfonate
SMILESCC(C)=CC/C(C)=C/CC/C(C)=C/C[N+](C)(C)CCC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C20H37NO4S/c1-17(2)10-11-18(3)8-7-9-19(4)12-14-21(5,6)15-13-20(22)16-26(23,24)25/h8,10,12,20,22H,7,9,11,13-16H2,1-6H3/b18-8+,19-12+
InChIKeyKUMFZVYOEXCLIX-BBHLRKQCSA-N
XLogP3.39
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[dimethyl-[(2E,6E)-3,7,10-trimethylundeca-2,6,9-trienyl]azaniumyl]-2-hydroxybutane-1-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

4-[[(2E,6E)-3,7-dimethyl-9-phenylnona-2,6-dienyl]-dimethylazaniumyl]butane-1-sulfonate
CID 10692790
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
3,7,11,15,19-pentamethyl-1-methylsulfonylicosa-2,6,10,14,18-pentaen-1-ol
CID 54376862
3,7-dimethylocta-2,6-dienoyl-(3,7-dimethylocta-2,6-dienyl)-dimethylazanium
CID 91262041
(6E,10E,14E)-2,6,10,15,18-pentamethylnonadeca-2,6,10,14-tetraene
CID 58369783
(2E)-3,7-dimethyl-1-sulfonatoselanylocta-2,6-diene
CID 59008376
sodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate
CID 140603450
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[(2E,6E)-3,7,10-trimethylundeca-2,6,9-trienyl]azaniumyl]-2-hydroxybutane-1-sulfonate?
The IUPAC name of 4-[dimethyl-[(2E,6E)-3,7,10-trimethylundeca-2,6,9-trienyl]azaniumyl]-2-hydroxybutane-1-sulfonate (CID 10667958) is 4-[dimethyl-[(2E,6E)-3,7,10-trimethylundeca-2,6,9-trienyl]azaniumyl]-2-hydroxybutane-1-sulfonate.
What is the SMILES notation for 4-[dimethyl-[(2E,6E)-3,7,10-trimethylundeca-2,6,9-trienyl]azaniumyl]-2-hydroxybutane-1-sulfonate?
The canonical SMILES for 4-[dimethyl-[(2E,6E)-3,7,10-trimethylundeca-2,6,9-trienyl]azaniumyl]-2-hydroxybutane-1-sulfonate is CC(C)=CC/C(C)=C/CC/C(C)=C/C[N+](C)(C)CCC(O)CS(=O)(=O)[O-].
What is the InChIKey of 4-[dimethyl-[(2E,6E)-3,7,10-trimethylundeca-2,6,9-trienyl]azaniumyl]-2-hydroxybutane-1-sulfonate?
The InChIKey is KUMFZVYOEXCLIX-BBHLRKQCSA-N. The full InChI is InChI=1S/C20H37NO4S/c1-17(2)10-11-18(3)8-7-9-19(4)12-14-21(5,6)15-13-20(22)16-26(23,24)25/h8,10,12,20,22H,7,9,11,13-16H2,1-6H3/b18-8+,19-12+.
What are the key properties of 4-[dimethyl-[(2E,6E)-3,7,10-trimethylundeca-2,6,9-trienyl]azaniumyl]-2-hydroxybutane-1-sulfonate?
4-[dimethyl-[(2E,6E)-3,7,10-trimethylundeca-2,6,9-trienyl]azaniumyl]-2-hydroxybutane-1-sulfonate has a molecular weight of 387.59 g/mol, XLogP of 3.39, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[(2E,6E)-3,7,10-trimethylundeca-2,6,9-trienyl]azaniumyl]-2-hydroxybutane-1-sulfonate is sourced from PubChem (CID 10667958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).