1-oct-7-enyl-3-[12-(3-pent-4-enylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium;chloride;iodide

C35H56ClIN2 — CID 16659045

IUPAC1-oct-7-enyl-3-[12-(3-pent-4-enylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium;chloride;iodide
SMILESC=CCCCCCC[n+]1cccc(CCCCCCCCCCCC[n+]2cccc(CCCC=C)c2)c1.[Cl-].[I-]
InChIInChI=1S/C35H56N2.ClH.HI/c1-3-5-7-8-16-20-28-37-31-23-27-35(33-37)25-19-15-13-11-9-10-12-14-17-21-29-36-30-22-26-34(32-36)24-18-6-4-2;;/h3-4,22-23,26-27,30-33H,1-2,5-21,24-25,28-29H2;2*1H/q+2;;/p-2
InChIKeyRJPNYAOUCFNZFL-UHFFFAOYSA-L
MW667.20 g/mol
LogP3.06
Rot. Bonds24

About 1-oct-7-enyl-3-[12-(3-pent-4-enylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium;chloride;iodide

1-oct-7-enyl-3-[12-(3-pent-4-enylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium;chloride;iodide (PubChem CID 16659045) has the molecular formula C35H56ClIN2 and a molecular weight of 667.20 g/mol. Its IUPAC name is 1-oct-7-enyl-3-[12-(3-pent-4-enylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium;chloride;iodide.

Molecular Properties

Compound Name1-oct-7-enyl-3-[12-(3-pent-4-enylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium;chloride;iodide
PubChem CID16659045
Molecular FormulaC35H56ClIN2
Molecular Weight667.20 g/mol
Exact Mass666.32
IUPAC Name1-oct-7-enyl-3-[12-(3-pent-4-enylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium;chloride;iodide
SMILESC=CCCCCCC[n+]1cccc(CCCCCCCCCCCC[n+]2cccc(CCCC=C)c2)c1.[Cl-].[I-]
InChIInChI=1S/C35H56N2.ClH.HI/c1-3-5-7-8-16-20-28-37-31-23-27-35(33-37)25-19-15-13-11-9-10-12-14-17-21-29-36-30-22-26-34(32-36)24-18-6-4-2;;/h3-4,22-23,26-27,30-33H,1-2,5-21,24-25,28-29H2;2*1H/q+2;;/p-2
InChIKeyRJPNYAOUCFNZFL-UHFFFAOYSA-L
XLogP3.06
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.20
LogP ≤ 53.06
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 1-oct-7-enyl-3-[12-(3-pent-4-enylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium;chloride;iodide?
The IUPAC name of 1-oct-7-enyl-3-[12-(3-pent-4-enylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium;chloride;iodide (CID 16659045) is 1-oct-7-enyl-3-[12-(3-pent-4-enylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium;chloride;iodide.
What is the SMILES notation for 1-oct-7-enyl-3-[12-(3-pent-4-enylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium;chloride;iodide?
The canonical SMILES for 1-oct-7-enyl-3-[12-(3-pent-4-enylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium;chloride;iodide is C=CCCCCCC[n+]1cccc(CCCCCCCCCCCC[n+]2cccc(CCCC=C)c2)c1.[Cl-].[I-].
What is the InChIKey of 1-oct-7-enyl-3-[12-(3-pent-4-enylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium;chloride;iodide?
The InChIKey is RJPNYAOUCFNZFL-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H56N2.ClH.HI/c1-3-5-7-8-16-20-28-37-31-23-27-35(33-37)25-19-15-13-11-9-10-12-14-17-21-29-36-30-22-26-34(32-36)24-18-6-4-2;;/h3-4,22-23,26-27,30-33H,1-2,5-21,24-25,28-29H2;2*1H/q+2;;/p-2.
What are the key properties of 1-oct-7-enyl-3-[12-(3-pent-4-enylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium;chloride;iodide?
1-oct-7-enyl-3-[12-(3-pent-4-enylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium;chloride;iodide has a molecular weight of 667.20 g/mol, XLogP of 3.06, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oct-7-enyl-3-[12-(3-pent-4-enylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium;chloride;iodide is sourced from PubChem (CID 16659045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).