3-butyl-1-[5-[2-[5-(3-butylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide

C34H50Br2N2 — CID 24743015

IUPAC3-butyl-1-[5-[2-[5-(3-butylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide
SMILESCCCCc1ccc[n+](CCCCCc2ccccc2CCCCC[n+]2cccc(CCCC)c2)c1.[Br-].[Br-]
InChIInChI=1S/C34H50N2.2BrH/c1-3-5-17-31-19-15-27-35(29-31)25-13-7-9-21-33-23-11-12-24-34(33)22-10-8-14-26-36-28-16-20-32(30-36)18-6-4-2;;/h11-12,15-16,19-20,23-24,27-30H,3-10,13-14,17-18,21-22,25-26H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyMFMFYTTXEQRJKJ-UHFFFAOYSA-L
MW646.60 g/mol
LogP1.78
Rot. Bonds18

About 3-butyl-1-[5-[2-[5-(3-butylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide

3-butyl-1-[5-[2-[5-(3-butylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide (PubChem CID 24743015) has the molecular formula C34H50Br2N2 and a molecular weight of 646.60 g/mol. Its IUPAC name is 3-butyl-1-[5-[2-[5-(3-butylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name3-butyl-1-[5-[2-[5-(3-butylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide
PubChem CID24743015
Molecular FormulaC34H50Br2N2
Molecular Weight646.60 g/mol
Exact Mass644.23
IUPAC Name3-butyl-1-[5-[2-[5-(3-butylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide
SMILESCCCCc1ccc[n+](CCCCCc2ccccc2CCCCC[n+]2cccc(CCCC)c2)c1.[Br-].[Br-]
InChIInChI=1S/C34H50N2.2BrH/c1-3-5-17-31-19-15-27-35(29-31)25-13-7-9-21-33-23-11-12-24-34(33)22-10-8-14-26-36-28-16-20-32(30-36)18-6-4-2;;/h11-12,15-16,19-20,23-24,27-30H,3-10,13-14,17-18,21-22,25-26H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyMFMFYTTXEQRJKJ-UHFFFAOYSA-L
XLogP1.78
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.60
LogP ≤ 51.78
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 3-butyl-1-[5-[2-[5-(3-butylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide with MolForge

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Launch Full Analysis

Related Compounds

3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131
3-butyl-1-heptylpyridin-1-ium
CID 69397498
1-nonadecyl-3-octylpyridin-1-ium
CID 69390200

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[5-[2-[5-(3-butylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide?
The IUPAC name of 3-butyl-1-[5-[2-[5-(3-butylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide (CID 24743015) is 3-butyl-1-[5-[2-[5-(3-butylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide.
What is the SMILES notation for 3-butyl-1-[5-[2-[5-(3-butylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide?
The canonical SMILES for 3-butyl-1-[5-[2-[5-(3-butylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide is CCCCc1ccc[n+](CCCCCc2ccccc2CCCCC[n+]2cccc(CCCC)c2)c1.[Br-].[Br-].
What is the InChIKey of 3-butyl-1-[5-[2-[5-(3-butylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide?
The InChIKey is MFMFYTTXEQRJKJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H50N2.2BrH/c1-3-5-17-31-19-15-27-35(29-31)25-13-7-9-21-33-23-11-12-24-34(33)22-10-8-14-26-36-28-16-20-32(30-36)18-6-4-2;;/h11-12,15-16,19-20,23-24,27-30H,3-10,13-14,17-18,21-22,25-26H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 3-butyl-1-[5-[2-[5-(3-butylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide?
3-butyl-1-[5-[2-[5-(3-butylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide has a molecular weight of 646.60 g/mol, XLogP of 1.78, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[5-[2-[5-(3-butylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide is sourced from PubChem (CID 24743015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).