4-pentyl-1-[[4-[(4-pentylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide

C28H38Br2N2 — CID 131864910

IUPAC4-pentyl-1-[[4-[(4-pentylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
SMILESCCCCCc1cc[n+](Cc2ccc(C[n+]3ccc(CCCCC)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C28H38N2.2BrH/c1-3-5-7-9-25-15-19-29(20-16-25)23-27-11-13-28(14-12-27)24-30-21-17-26(18-22-30)10-8-6-4-2;;/h11-22H,3-10,23-24H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyKHMDUHPIXQJIEX-UHFFFAOYSA-L
MW562.43 g/mol
LogP-0.17
Rot. Bonds12

About 4-pentyl-1-[[4-[(4-pentylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide

4-pentyl-1-[[4-[(4-pentylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide (PubChem CID 131864910) has the molecular formula C28H38Br2N2 and a molecular weight of 562.43 g/mol. Its IUPAC name is 4-pentyl-1-[[4-[(4-pentylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name4-pentyl-1-[[4-[(4-pentylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
PubChem CID131864910
Molecular FormulaC28H38Br2N2
Molecular Weight562.43 g/mol
Exact Mass560.14
IUPAC Name4-pentyl-1-[[4-[(4-pentylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
SMILESCCCCCc1cc[n+](Cc2ccc(C[n+]3ccc(CCCCC)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C28H38N2.2BrH/c1-3-5-7-9-25-15-19-29(20-16-25)23-27-11-13-28(14-12-27)24-30-21-17-26(18-22-30)10-8-6-4-2;;/h11-22H,3-10,23-24H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyKHMDUHPIXQJIEX-UHFFFAOYSA-L
XLogP-0.17
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.43
LogP ≤ 5-0.17
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'}

Analyze 4-pentyl-1-[[4-[(4-pentylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide with MolForge

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Related Compounds

1-benzyl-4-tetradecylpyridin-1-ium
CID 69393999
1-[(4-dodecylphenyl)methyl]-4-methylpyridin-1-ium
CID 23338458
1-ethyl-4-heptadecylpyridin-1-ium bromide
CID 19069804
1-butyl-4-pentylpyridin-1-ium
CID 69385762
1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
CID 23338495
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
1-octadecyl-4-undecylpyridin-1-ium
CID 69394600
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-1-[[4-[(4-pentylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide?
The IUPAC name of 4-pentyl-1-[[4-[(4-pentylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide (CID 131864910) is 4-pentyl-1-[[4-[(4-pentylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide.
What is the SMILES notation for 4-pentyl-1-[[4-[(4-pentylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide?
The canonical SMILES for 4-pentyl-1-[[4-[(4-pentylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide is CCCCCc1cc[n+](Cc2ccc(C[n+]3ccc(CCCCC)cc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 4-pentyl-1-[[4-[(4-pentylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide?
The InChIKey is KHMDUHPIXQJIEX-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H38N2.2BrH/c1-3-5-7-9-25-15-19-29(20-16-25)23-27-11-13-28(14-12-27)24-30-21-17-26(18-22-30)10-8-6-4-2;;/h11-22H,3-10,23-24H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 4-pentyl-1-[[4-[(4-pentylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide?
4-pentyl-1-[[4-[(4-pentylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide has a molecular weight of 562.43 g/mol, XLogP of -0.17, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1-[[4-[(4-pentylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide is sourced from PubChem (CID 131864910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).