4-pentyl-1-[8-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)octyl]pyridin-1-ium

C28H48N2+2 — CID 70928376

IUPAC4-pentyl-1-[8-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)octyl]pyridin-1-ium
SMILESCCCCCc1cc[n+](CCCCCCCC[N+]2=CCC(CCCCC)C=C2)cc1
InChIInChI=1S/C28H48N2/c1-3-5-11-15-27-17-23-29(24-18-27)21-13-9-7-8-10-14-22-30-25-19-28(20-26-30)16-12-6-4-2/h17-19,23-26,28H,3-16,20-22H2,1-2H3/q+2
InChIKeyRVMBZGHNGBJJFN-UHFFFAOYSA-N
MW412.71 g/mol
LogP7.24
Rot. Bonds17

About 4-pentyl-1-[8-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)octyl]pyridin-1-ium

4-pentyl-1-[8-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)octyl]pyridin-1-ium (PubChem CID 70928376) has the molecular formula C28H48N2+2 and a molecular weight of 412.71 g/mol. Its IUPAC name is 4-pentyl-1-[8-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)octyl]pyridin-1-ium.

Molecular Properties

Compound Name4-pentyl-1-[8-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)octyl]pyridin-1-ium
PubChem CID70928376
Molecular FormulaC28H48N2+2
Molecular Weight412.71 g/mol
Exact Mass412.38
IUPAC Name4-pentyl-1-[8-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)octyl]pyridin-1-ium
SMILESCCCCCc1cc[n+](CCCCCCCC[N+]2=CCC(CCCCC)C=C2)cc1
InChIInChI=1S/C28H48N2/c1-3-5-11-15-27-17-23-29(24-18-27)21-13-9-7-8-10-14-22-30-25-19-28(20-26-30)16-12-6-4-2/h17-19,23-26,28H,3-16,20-22H2,1-2H3/q+2
InChIKeyRVMBZGHNGBJJFN-UHFFFAOYSA-N
XLogP7.24
TPSA6.89 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.71
LogP ≤ 57.24
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-[8-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)octyl]pyridin-1-ium with MolForge

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Related Compounds

1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900
1-pentadecyl-4-tetradecylpyridin-1-ium
CID 69388055
1-nonyl-4-octylpyridin-1-ium
CID 69390561
1-nonyl-4-octadecylpyridin-1-ium
CID 69394082
1-octadecyl-4-undecylpyridin-1-ium
CID 69394600
1-decyl-4-tridecylpyridin-1-ium chloride
CID 11362636
1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium
CID 132541159

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-1-[8-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)octyl]pyridin-1-ium?
The IUPAC name of 4-pentyl-1-[8-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)octyl]pyridin-1-ium (CID 70928376) is 4-pentyl-1-[8-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)octyl]pyridin-1-ium.
What is the SMILES notation for 4-pentyl-1-[8-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)octyl]pyridin-1-ium?
The canonical SMILES for 4-pentyl-1-[8-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)octyl]pyridin-1-ium is CCCCCc1cc[n+](CCCCCCCC[N+]2=CCC(CCCCC)C=C2)cc1.
What is the InChIKey of 4-pentyl-1-[8-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)octyl]pyridin-1-ium?
The InChIKey is RVMBZGHNGBJJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2/c1-3-5-11-15-27-17-23-29(24-18-27)21-13-9-7-8-10-14-22-30-25-19-28(20-26-30)16-12-6-4-2/h17-19,23-26,28H,3-16,20-22H2,1-2H3/q+2.
What are the key properties of 4-pentyl-1-[8-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)octyl]pyridin-1-ium?
4-pentyl-1-[8-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)octyl]pyridin-1-ium has a molecular weight of 412.71 g/mol, XLogP of 7.24, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1-[8-(4-pentyl-3,4-dihydropyridin-1-ium-1-yl)octyl]pyridin-1-ium is sourced from PubChem (CID 70928376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).