2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide

C36H62Br2N2 — CID 175685303

IUPAC2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
SMILESCCCCCCCCCCc1cccc[n+]1CCCCCC[n+]1ccccc1CCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C36H62N2.2BrH/c1-3-5-7-9-11-13-15-19-27-35-29-21-25-33-37(35)31-23-17-18-24-32-38-34-26-22-30-36(38)28-20-16-14-12-10-8-6-4-2;;/h21-22,25-26,29-30,33-34H,3-20,23-24,27-28,31-32H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyKKEHJYWRAVKYMT-UHFFFAOYSA-L
MW682.71 g/mol
LogP3.90
Rot. Bonds25

About 2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide

2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide (PubChem CID 175685303) has the molecular formula C36H62Br2N2 and a molecular weight of 682.71 g/mol. Its IUPAC name is 2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
PubChem CID175685303
Molecular FormulaC36H62Br2N2
Molecular Weight682.71 g/mol
Exact Mass680.33
IUPAC Name2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
SMILESCCCCCCCCCCc1cccc[n+]1CCCCCC[n+]1ccccc1CCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C36H62N2.2BrH/c1-3-5-7-9-11-13-15-19-27-35-29-21-25-33-37(35)31-23-17-18-24-32-38-34-26-22-30-36(38)28-20-16-14-12-10-8-6-4-2;;/h21-22,25-26,29-30,33-34H,3-20,23-24,27-28,31-32H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyKKEHJYWRAVKYMT-UHFFFAOYSA-L
XLogP3.90
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.71
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-hexadecyl-1-[10-(2-hexadecylpyridin-1-ium-1-yl)decyl]pyridin-1-ium
CID 101475531
2-octyl-1-[8-(2-octylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 102323866
2-pentyl-1-[12-(2-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium
CID 24865578
1-decyl-2-octylpyridin-1-ium chloride
CID 67784709
2-butyl-1-dodecylpyridin-1-ium
CID 171570143
1-butyl-2-hexylpyridin-1-ium
CID 69233068
1-dodecyl-2-[3-(1-dodecylpyridin-1-ium-2-yl)propyl]pyridin-1-ium diiodide
CID 11007274
1-heptyl-2-propylpyridin-1-ium fluoride
CID 171570135
2-decyl-1-ethylpyridin-1-ium
CID 86100946
1-dodecyl-2-ethylpyridin-1-ium
CID 57483554
2-ethyl-1-hexylpyridin-1-ium fluoride
CID 171571226
1-butyl-2-propylpyridin-1-ium fluoride
CID 171569920

Frequently Asked Questions

What is the IUPAC name of 2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide?
The IUPAC name of 2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide (CID 175685303) is 2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide.
What is the SMILES notation for 2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide?
The canonical SMILES for 2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide is CCCCCCCCCCc1cccc[n+]1CCCCCC[n+]1ccccc1CCCCCCCCCC.[Br-].[Br-].
What is the InChIKey of 2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide?
The InChIKey is KKEHJYWRAVKYMT-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H62N2.2BrH/c1-3-5-7-9-11-13-15-19-27-35-29-21-25-33-37(35)31-23-17-18-24-32-38-34-26-22-30-36(38)28-20-16-14-12-10-8-6-4-2;;/h21-22,25-26,29-30,33-34H,3-20,23-24,27-28,31-32H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide?
2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide has a molecular weight of 682.71 g/mol, XLogP of 3.90, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide is sourced from PubChem (CID 175685303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).