1,2,3,4,5,6-hexakis-decylpyridin-1-ium chloride

C65H126ClN — CID 23615634

IUPAC1,2,3,4,5,6-hexakis-decylpyridin-1-ium chloride
SMILESCCCCCCCCCCc1c(CCCCCCCCCC)c(CCCCCCCCCC)[n+](CCCCCCCCCC)c(CCCCCCCCCC)c1CCCCCCCCCC.[Cl-]
InChIInChI=1S/C65H126N.ClH/c1-7-13-19-25-31-37-43-49-55-61-62(56-50-44-38-32-26-20-14-8-2)64(58-52-46-40-34-28-22-16-10-4)66(60-54-48-42-36-30-24-18-12-6)65(59-53-47-41-35-29-23-17-11-5)63(61)57-51-45-39-33-27-21-15-9-3;/h7-60H2,1-6H3;1H/q+1;/p-1
InChIKeyCDLHYBUPFVAMHV-UHFFFAOYSA-M
MW957.18 g/mol
LogP19.53
Rot. Bonds54

About 1,2,3,4,5,6-hexakis-decylpyridin-1-ium chloride

1,2,3,4,5,6-hexakis-decylpyridin-1-ium chloride (PubChem CID 23615634) has the molecular formula C65H126ClN and a molecular weight of 957.18 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexakis-decylpyridin-1-ium chloride.

Molecular Properties

Compound Name1,2,3,4,5,6-hexakis-decylpyridin-1-ium chloride
PubChem CID23615634
Molecular FormulaC65H126ClN
Molecular Weight957.18 g/mol
Exact Mass955.96
IUPAC Name1,2,3,4,5,6-hexakis-decylpyridin-1-ium chloride
SMILESCCCCCCCCCCc1c(CCCCCCCCCC)c(CCCCCCCCCC)[n+](CCCCCCCCCC)c(CCCCCCCCCC)c1CCCCCCCCCC.[Cl-]
InChIInChI=1S/C65H126N.ClH/c1-7-13-19-25-31-37-43-49-55-61-62(56-50-44-38-32-26-20-14-8-2)64(58-52-46-40-34-28-22-16-10-4)66(60-54-48-42-36-30-24-18-12-6)65(59-53-47-41-35-29-23-17-11-5)63(61)57-51-45-39-33-27-21-15-9-3;/h7-60H2,1-6H3;1H/q+1;/p-1
InChIKeyCDLHYBUPFVAMHV-UHFFFAOYSA-M
XLogP19.53
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds54
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.18
LogP ≤ 519.53
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

2,3,4-tris-decyl-5,6-dimethylpyridin-1-ium-1-carboxylic acid
CID 69480063
4,5-dihexyl-3,6-dimethylpyridazine
CID 58250570
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
1,3,5-tributyl-2,4,6-triethylbenzene
CID 10925571
1-hexyl-2,3,4-trimethylimidazol-1-ium
CID 121299515
(2,3,4,5,6-pentakis-decylphenyl)phosphonic acid
CID 87649231
2-(2,4-dimethyl-6-tetradecylpyridin-1-ium-1-yl)ethanethiol
CID 11584309
3-decyl-2,4,5-trimethyl-1H-imidazol-3-ium
CID 164896489
2-butyl-4-ethyl-5,6-diheptyl-3-propylphenol
CID 139832101
undecane chloride
CID 19736895
1-decyl-4-tridecylpyridin-1-ium chloride
CID 11362636
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexakis-decylpyridin-1-ium chloride?
The IUPAC name of 1,2,3,4,5,6-hexakis-decylpyridin-1-ium chloride (CID 23615634) is 1,2,3,4,5,6-hexakis-decylpyridin-1-ium chloride.
What is the SMILES notation for 1,2,3,4,5,6-hexakis-decylpyridin-1-ium chloride?
The canonical SMILES for 1,2,3,4,5,6-hexakis-decylpyridin-1-ium chloride is CCCCCCCCCCc1c(CCCCCCCCCC)c(CCCCCCCCCC)[n+](CCCCCCCCCC)c(CCCCCCCCCC)c1CCCCCCCCCC.[Cl-].
What is the InChIKey of 1,2,3,4,5,6-hexakis-decylpyridin-1-ium chloride?
The InChIKey is CDLHYBUPFVAMHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C65H126N.ClH/c1-7-13-19-25-31-37-43-49-55-61-62(56-50-44-38-32-26-20-14-8-2)64(58-52-46-40-34-28-22-16-10-4)66(60-54-48-42-36-30-24-18-12-6)65(59-53-47-41-35-29-23-17-11-5)63(61)57-51-45-39-33-27-21-15-9-3;/h7-60H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 1,2,3,4,5,6-hexakis-decylpyridin-1-ium chloride?
1,2,3,4,5,6-hexakis-decylpyridin-1-ium chloride has a molecular weight of 957.18 g/mol, XLogP of 19.53, 54 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexakis-decylpyridin-1-ium chloride is sourced from PubChem (CID 23615634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).