4-pentyl-1-[12-(4-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride

C32H54Cl2N2 — CID 16739290

IUPAC4-pentyl-1-[12-(4-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride
SMILESCCCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCCC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C32H54N2.2ClH/c1-3-5-15-19-31-21-27-33(28-22-31)25-17-13-11-9-7-8-10-12-14-18-26-34-29-23-32(24-30-34)20-16-6-4-2;;/h21-24,27-30H,3-20,25-26H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyVYYLJIKXMXJHLY-UHFFFAOYSA-L
MW537.70 g/mol
LogP2.34
Rot. Bonds21

About 4-pentyl-1-[12-(4-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride

4-pentyl-1-[12-(4-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride (PubChem CID 16739290) has the molecular formula C32H54Cl2N2 and a molecular weight of 537.70 g/mol. Its IUPAC name is 4-pentyl-1-[12-(4-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride.

Molecular Properties

Compound Name4-pentyl-1-[12-(4-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride
PubChem CID16739290
Molecular FormulaC32H54Cl2N2
Molecular Weight537.70 g/mol
Exact Mass536.37
IUPAC Name4-pentyl-1-[12-(4-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride
SMILESCCCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCCC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C32H54N2.2ClH/c1-3-5-15-19-31-21-27-33(28-22-31)25-17-13-11-9-7-8-10-12-14-18-26-34-29-23-32(24-30-34)20-16-6-4-2;;/h21-24,27-30H,3-20,25-26H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyVYYLJIKXMXJHLY-UHFFFAOYSA-L
XLogP2.34
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-1-[12-(4-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride?
The IUPAC name of 4-pentyl-1-[12-(4-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride (CID 16739290) is 4-pentyl-1-[12-(4-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride.
What is the SMILES notation for 4-pentyl-1-[12-(4-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride?
The canonical SMILES for 4-pentyl-1-[12-(4-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride is CCCCCc1cc[n+](CCCCCCCCCCCC[n+]2ccc(CCCCC)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of 4-pentyl-1-[12-(4-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride?
The InChIKey is VYYLJIKXMXJHLY-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H54N2.2ClH/c1-3-5-15-19-31-21-27-33(28-22-31)25-17-13-11-9-7-8-10-12-14-18-26-34-29-23-32(24-30-34)20-16-6-4-2;;/h21-24,27-30H,3-20,25-26H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 4-pentyl-1-[12-(4-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride?
4-pentyl-1-[12-(4-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride has a molecular weight of 537.70 g/mol, XLogP of 2.34, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1-[12-(4-pentylpyridin-1-ium-1-yl)dodecyl]pyridin-1-ium dichloride is sourced from PubChem (CID 16739290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).