3-hex-5-enyl-1-[12-(1-oct-7-enylpyridin-1-ium-3-yl)dodecyl]pyridin-1-ium;chloride;iodide

C36H58ClIN2 — CID 16658996

IUPAC3-hex-5-enyl-1-[12-(1-oct-7-enylpyridin-1-ium-3-yl)dodecyl]pyridin-1-ium;chloride;iodide
SMILESC=CCCCCCC[n+]1cccc(CCCCCCCCCCCC[n+]2cccc(CCCCC=C)c2)c1.[Cl-].[I-]
InChIInChI=1S/C36H58N2.ClH.HI/c1-3-5-7-9-17-21-29-37-32-24-28-36(34-37)26-20-16-14-12-10-11-13-15-18-22-30-38-31-23-27-35(33-38)25-19-8-6-4-2;;/h3-4,23-24,27-28,31-34H,1-2,5-22,25-26,29-30H2;2*1H/q+2;;/p-2
InChIKeyZTMWDEXZSACSFQ-UHFFFAOYSA-L
MW681.23 g/mol
LogP3.45
Rot. Bonds25

About 3-hex-5-enyl-1-[12-(1-oct-7-enylpyridin-1-ium-3-yl)dodecyl]pyridin-1-ium;chloride;iodide

3-hex-5-enyl-1-[12-(1-oct-7-enylpyridin-1-ium-3-yl)dodecyl]pyridin-1-ium;chloride;iodide (PubChem CID 16658996) has the molecular formula C36H58ClIN2 and a molecular weight of 681.23 g/mol. Its IUPAC name is 3-hex-5-enyl-1-[12-(1-oct-7-enylpyridin-1-ium-3-yl)dodecyl]pyridin-1-ium;chloride;iodide.

Molecular Properties

Compound Name3-hex-5-enyl-1-[12-(1-oct-7-enylpyridin-1-ium-3-yl)dodecyl]pyridin-1-ium;chloride;iodide
PubChem CID16658996
Molecular FormulaC36H58ClIN2
Molecular Weight681.23 g/mol
Exact Mass680.33
IUPAC Name3-hex-5-enyl-1-[12-(1-oct-7-enylpyridin-1-ium-3-yl)dodecyl]pyridin-1-ium;chloride;iodide
SMILESC=CCCCCCC[n+]1cccc(CCCCCCCCCCCC[n+]2cccc(CCCCC=C)c2)c1.[Cl-].[I-]
InChIInChI=1S/C36H58N2.ClH.HI/c1-3-5-7-9-17-21-29-37-32-24-28-36(34-37)26-20-16-14-12-10-11-13-15-18-22-30-38-31-23-27-35(33-38)25-19-8-6-4-2;;/h3-4,23-24,27-28,31-34H,1-2,5-22,25-26,29-30H2;2*1H/q+2;;/p-2
InChIKeyZTMWDEXZSACSFQ-UHFFFAOYSA-L
XLogP3.45
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.23
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hex-5-enyl-1-[12-(1-oct-7-enylpyridin-1-ium-3-yl)dodecyl]pyridin-1-ium;chloride;iodide?
The IUPAC name of 3-hex-5-enyl-1-[12-(1-oct-7-enylpyridin-1-ium-3-yl)dodecyl]pyridin-1-ium;chloride;iodide (CID 16658996) is 3-hex-5-enyl-1-[12-(1-oct-7-enylpyridin-1-ium-3-yl)dodecyl]pyridin-1-ium;chloride;iodide.
What is the SMILES notation for 3-hex-5-enyl-1-[12-(1-oct-7-enylpyridin-1-ium-3-yl)dodecyl]pyridin-1-ium;chloride;iodide?
The canonical SMILES for 3-hex-5-enyl-1-[12-(1-oct-7-enylpyridin-1-ium-3-yl)dodecyl]pyridin-1-ium;chloride;iodide is C=CCCCCCC[n+]1cccc(CCCCCCCCCCCC[n+]2cccc(CCCCC=C)c2)c1.[Cl-].[I-].
What is the InChIKey of 3-hex-5-enyl-1-[12-(1-oct-7-enylpyridin-1-ium-3-yl)dodecyl]pyridin-1-ium;chloride;iodide?
The InChIKey is ZTMWDEXZSACSFQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H58N2.ClH.HI/c1-3-5-7-9-17-21-29-37-32-24-28-36(34-37)26-20-16-14-12-10-11-13-15-18-22-30-38-31-23-27-35(33-38)25-19-8-6-4-2;;/h3-4,23-24,27-28,31-34H,1-2,5-22,25-26,29-30H2;2*1H/q+2;;/p-2.
What are the key properties of 3-hex-5-enyl-1-[12-(1-oct-7-enylpyridin-1-ium-3-yl)dodecyl]pyridin-1-ium;chloride;iodide?
3-hex-5-enyl-1-[12-(1-oct-7-enylpyridin-1-ium-3-yl)dodecyl]pyridin-1-ium;chloride;iodide has a molecular weight of 681.23 g/mol, XLogP of 3.45, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-5-enyl-1-[12-(1-oct-7-enylpyridin-1-ium-3-yl)dodecyl]pyridin-1-ium;chloride;iodide is sourced from PubChem (CID 16658996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).