1-dodecyl-4-[1-(6-pyren-1-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide

C44H54Br2N2 — CID 71339043

IUPAC1-dodecyl-4-[1-(6-pyren-1-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide
SMILESCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCc3ccc4ccc5cccc6ccc3c4c56)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C44H54N2.2BrH/c1-2-3-4-5-6-7-8-9-11-14-30-45-32-26-36(27-33-45)37-28-34-46(35-29-37)31-15-12-10-13-17-38-20-21-41-23-22-39-18-16-19-40-24-25-42(38)44(41)43(39)40;;/h16,18-29,32-35H,2-15,17,30-31H2,1H3;2*1H/q+2;;/p-2
InChIKeyPINWBRMPQXVZPP-UHFFFAOYSA-L
MW770.74 g/mol
LogP5.56
Rot. Bonds19

About 1-dodecyl-4-[1-(6-pyren-1-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide

1-dodecyl-4-[1-(6-pyren-1-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide (PubChem CID 71339043) has the molecular formula C44H54Br2N2 and a molecular weight of 770.74 g/mol. Its IUPAC name is 1-dodecyl-4-[1-(6-pyren-1-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name1-dodecyl-4-[1-(6-pyren-1-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide
PubChem CID71339043
Molecular FormulaC44H54Br2N2
Molecular Weight770.74 g/mol
Exact Mass768.27
IUPAC Name1-dodecyl-4-[1-(6-pyren-1-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide
SMILESCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCc3ccc4ccc5cccc6ccc3c4c56)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C44H54N2.2BrH/c1-2-3-4-5-6-7-8-9-11-14-30-45-32-26-36(27-33-45)37-28-34-46(35-29-37)31-15-12-10-13-17-38-20-21-41-23-22-39-18-16-19-40-24-25-42(38)44(41)43(39)40;;/h16,18-29,32-35H,2-15,17,30-31H2,1H3;2*1H/q+2;;/p-2
InChIKeyPINWBRMPQXVZPP-UHFFFAOYSA-L
XLogP5.56
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.74
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-hexadecylpyrene
CID 12966317
1,6-dioctadecylpyrene
CID 59510038
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
1-[6-[10-(6-cyclopenta-1,2,4-trien-1-ylhexyl)perylen-3-yl]hexyl]-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 177404132
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-hexylbenzo[a]pyrene
CID 139846085
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
1-[4-(1-bromodecoxy)butyl]pyrene
CID 59001881
trimethyl(5-pyren-1-ylpentyl)azanium
CID 139253214

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-4-[1-(6-pyren-1-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide?
The IUPAC name of 1-dodecyl-4-[1-(6-pyren-1-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide (CID 71339043) is 1-dodecyl-4-[1-(6-pyren-1-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide.
What is the SMILES notation for 1-dodecyl-4-[1-(6-pyren-1-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide?
The canonical SMILES for 1-dodecyl-4-[1-(6-pyren-1-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide is CCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCc3ccc4ccc5cccc6ccc3c4c56)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 1-dodecyl-4-[1-(6-pyren-1-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide?
The InChIKey is PINWBRMPQXVZPP-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H54N2.2BrH/c1-2-3-4-5-6-7-8-9-11-14-30-45-32-26-36(27-33-45)37-28-34-46(35-29-37)31-15-12-10-13-17-38-20-21-41-23-22-39-18-16-19-40-24-25-42(38)44(41)43(39)40;;/h16,18-29,32-35H,2-15,17,30-31H2,1H3;2*1H/q+2;;/p-2.
What are the key properties of 1-dodecyl-4-[1-(6-pyren-1-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide?
1-dodecyl-4-[1-(6-pyren-1-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide has a molecular weight of 770.74 g/mol, XLogP of 5.56, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-4-[1-(6-pyren-1-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide is sourced from PubChem (CID 71339043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).