1-heptyl-2-pyridin-1-ium-1-ylpyridin-1-ium dichloride

C17H24Cl2N2 — CID 70005221

IUPAC1-heptyl-2-pyridin-1-ium-1-ylpyridin-1-ium dichloride
SMILESCCCCCCC[n+]1ccccc1-[n+]1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C17H24N2.2ClH/c1-2-3-4-5-8-13-19-16-11-7-12-17(19)18-14-9-6-10-15-18;;/h6-7,9-12,14-16H,2-5,8,13H2,1H3;2*1H/q+2;;/p-2
InChIKeyQRQGMIZFRFDFTF-UHFFFAOYSA-L
MW327.30 g/mol
LogP-2.77
Rot. Bonds7

About 1-heptyl-2-pyridin-1-ium-1-ylpyridin-1-ium dichloride

1-heptyl-2-pyridin-1-ium-1-ylpyridin-1-ium dichloride (PubChem CID 70005221) has the molecular formula C17H24Cl2N2 and a molecular weight of 327.30 g/mol. Its IUPAC name is 1-heptyl-2-pyridin-1-ium-1-ylpyridin-1-ium dichloride.

Molecular Properties

Compound Name1-heptyl-2-pyridin-1-ium-1-ylpyridin-1-ium dichloride
PubChem CID70005221
Molecular FormulaC17H24Cl2N2
Molecular Weight327.30 g/mol
Exact Mass326.13
IUPAC Name1-heptyl-2-pyridin-1-ium-1-ylpyridin-1-ium dichloride
SMILESCCCCCCC[n+]1ccccc1-[n+]1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/C17H24N2.2ClH/c1-2-3-4-5-8-13-19-16-11-7-12-17(19)18-14-9-6-10-15-18;;/h6-7,9-12,14-16H,2-5,8,13H2,1H3;2*1H/q+2;;/p-2
InChIKeyQRQGMIZFRFDFTF-UHFFFAOYSA-L
XLogP-2.77
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 5-2.77
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-pyridin-1-ium-1-yl-1-tetradecylpyridin-1-ium
CID 67556970
1-hexyl-2-(3-hexylpyridin-1-ium-1-yl)pyridin-1-ium
CID 70524233
1-heptyl-2-propylpyridin-1-ium fluoride
CID 171570135
1-decyl-2-octylpyridin-1-ium chloride
CID 67784709
2-bromo-1-octadecylpyridin-1-ium
CID 159905409
1-dodecyl-2-ethylpyridin-1-ium
CID 57483554
2-bromo-1-docosylpyridin-1-ium
CID 174958496
1-hexylpyridin-1-ium-2-amine
CID 12924167
2-ethyl-1-hexylpyridin-1-ium fluoride
CID 171571226
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
2-butyl-1-dodecylpyridin-1-ium
CID 171570143

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2-pyridin-1-ium-1-ylpyridin-1-ium dichloride?
The IUPAC name of 1-heptyl-2-pyridin-1-ium-1-ylpyridin-1-ium dichloride (CID 70005221) is 1-heptyl-2-pyridin-1-ium-1-ylpyridin-1-ium dichloride.
What is the SMILES notation for 1-heptyl-2-pyridin-1-ium-1-ylpyridin-1-ium dichloride?
The canonical SMILES for 1-heptyl-2-pyridin-1-ium-1-ylpyridin-1-ium dichloride is CCCCCCC[n+]1ccccc1-[n+]1ccccc1.[Cl-].[Cl-].
What is the InChIKey of 1-heptyl-2-pyridin-1-ium-1-ylpyridin-1-ium dichloride?
The InChIKey is QRQGMIZFRFDFTF-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H24N2.2ClH/c1-2-3-4-5-8-13-19-16-11-7-12-17(19)18-14-9-6-10-15-18;;/h6-7,9-12,14-16H,2-5,8,13H2,1H3;2*1H/q+2;;/p-2.
What are the key properties of 1-heptyl-2-pyridin-1-ium-1-ylpyridin-1-ium dichloride?
1-heptyl-2-pyridin-1-ium-1-ylpyridin-1-ium dichloride has a molecular weight of 327.30 g/mol, XLogP of -2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2-pyridin-1-ium-1-ylpyridin-1-ium dichloride is sourced from PubChem (CID 70005221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).