1-[5-[3,5-bis[5-(3,5-dimethylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3,5-dimethylpyridin-1-ium tribromide

C42H60Br3N3 — CID 23729422

IUPAC1-[5-[3,5-bis[5-(3,5-dimethylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3,5-dimethylpyridin-1-ium tribromide
SMILESCc1cc(C)c[n+](CCCCCc2cc(CCCCC[n+]3cc(C)cc(C)c3)cc(CCCCC[n+]3cc(C)cc(C)c3)c2)c1.[Br-].[Br-].[Br-]
InChIInChI=1S/C42H60N3.3BrH/c1-34-22-35(2)29-43(28-34)19-13-7-10-16-40-25-41(17-11-8-14-20-44-30-36(3)23-37(4)31-44)27-42(26-40)18-12-9-15-21-45-32-38(5)24-39(6)33-45;;;/h22-33H,7-21H2,1-6H3;3*1H/q+3;;;/p-3
InChIKeyCBCIHIKXPCZHFU-UHFFFAOYSA-K
MW846.67 g/mol
LogP-0.35
Rot. Bonds18

About 1-[5-[3,5-bis[5-(3,5-dimethylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3,5-dimethylpyridin-1-ium tribromide

1-[5-[3,5-bis[5-(3,5-dimethylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3,5-dimethylpyridin-1-ium tribromide (PubChem CID 23729422) has the molecular formula C42H60Br3N3 and a molecular weight of 846.67 g/mol. Its IUPAC name is 1-[5-[3,5-bis[5-(3,5-dimethylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3,5-dimethylpyridin-1-ium tribromide.

Molecular Properties

Compound Name1-[5-[3,5-bis[5-(3,5-dimethylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3,5-dimethylpyridin-1-ium tribromide
PubChem CID23729422
Molecular FormulaC42H60Br3N3
Molecular Weight846.67 g/mol
Exact Mass843.23
IUPAC Name1-[5-[3,5-bis[5-(3,5-dimethylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3,5-dimethylpyridin-1-ium tribromide
SMILESCc1cc(C)c[n+](CCCCCc2cc(CCCCC[n+]3cc(C)cc(C)c3)cc(CCCCC[n+]3cc(C)cc(C)c3)c2)c1.[Br-].[Br-].[Br-]
InChIInChI=1S/C42H60N3.3BrH/c1-34-22-35(2)29-43(28-34)19-13-7-10-16-40-25-41(17-11-8-14-20-44-30-36(3)23-37(4)31-44)27-42(26-40)18-12-9-15-21-45-32-38(5)24-39(6)33-45;;;/h22-33H,7-21H2,1-6H3;3*1H/q+3;;;/p-3
InChIKeyCBCIHIKXPCZHFU-UHFFFAOYSA-K
XLogP-0.35
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500846.67
LogP ≤ 5-0.35
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 1-[5-[3,5-bis[5-(3,5-dimethylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3,5-dimethylpyridin-1-ium tribromide?
The IUPAC name of 1-[5-[3,5-bis[5-(3,5-dimethylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3,5-dimethylpyridin-1-ium tribromide (CID 23729422) is 1-[5-[3,5-bis[5-(3,5-dimethylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3,5-dimethylpyridin-1-ium tribromide.
What is the SMILES notation for 1-[5-[3,5-bis[5-(3,5-dimethylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3,5-dimethylpyridin-1-ium tribromide?
The canonical SMILES for 1-[5-[3,5-bis[5-(3,5-dimethylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3,5-dimethylpyridin-1-ium tribromide is Cc1cc(C)c[n+](CCCCCc2cc(CCCCC[n+]3cc(C)cc(C)c3)cc(CCCCC[n+]3cc(C)cc(C)c3)c2)c1.[Br-].[Br-].[Br-].
What is the InChIKey of 1-[5-[3,5-bis[5-(3,5-dimethylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3,5-dimethylpyridin-1-ium tribromide?
The InChIKey is CBCIHIKXPCZHFU-UHFFFAOYSA-K. The full InChI is InChI=1S/C42H60N3.3BrH/c1-34-22-35(2)29-43(28-34)19-13-7-10-16-40-25-41(17-11-8-14-20-44-30-36(3)23-37(4)31-44)27-42(26-40)18-12-9-15-21-45-32-38(5)24-39(6)33-45;;;/h22-33H,7-21H2,1-6H3;3*1H/q+3;;;/p-3.
What are the key properties of 1-[5-[3,5-bis[5-(3,5-dimethylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3,5-dimethylpyridin-1-ium tribromide?
1-[5-[3,5-bis[5-(3,5-dimethylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3,5-dimethylpyridin-1-ium tribromide has a molecular weight of 846.67 g/mol, XLogP of -0.35, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3,5-bis[5-(3,5-dimethylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3,5-dimethylpyridin-1-ium tribromide is sourced from PubChem (CID 23729422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).