3-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide

C28H30Br2N2 — CID 24742753

IUPAC3-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide
SMILESCc1ccc[n+](CCCC#Cc2ccccc2C#CCCC[n+]2cccc(C)c2)c1.[Br-].[Br-]
InChIInChI=1S/C28H30N2.2BrH/c1-25-13-11-21-29(23-25)19-9-3-5-15-27-17-7-8-18-28(27)16-6-4-10-20-30-22-12-14-26(2)24-30;;/h7-8,11-14,17-18,21-24H,3-4,9-10,19-20H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyGQFDEBVDCSUMGK-UHFFFAOYSA-L
MW554.37 g/mol
LogP-1.45
Rot. Bonds6

About 3-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide

3-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide (PubChem CID 24742753) has the molecular formula C28H30Br2N2 and a molecular weight of 554.37 g/mol. Its IUPAC name is 3-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name3-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide
PubChem CID24742753
Molecular FormulaC28H30Br2N2
Molecular Weight554.37 g/mol
Exact Mass552.08
IUPAC Name3-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide
SMILESCc1ccc[n+](CCCC#Cc2ccccc2C#CCCC[n+]2cccc(C)c2)c1.[Br-].[Br-]
InChIInChI=1S/C28H30N2.2BrH/c1-25-13-11-21-29(23-25)19-9-3-5-15-27-17-7-8-18-28(27)16-6-4-10-20-30-22-12-14-26(2)24-30;;/h7-8,11-14,17-18,21-24H,3-4,9-10,19-20H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyGQFDEBVDCSUMGK-UHFFFAOYSA-L
XLogP-1.45
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.37
LogP ≤ 5-1.45
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide?
The IUPAC name of 3-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide (CID 24742753) is 3-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide.
What is the SMILES notation for 3-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide?
The canonical SMILES for 3-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide is Cc1ccc[n+](CCCC#Cc2ccccc2C#CCCC[n+]2cccc(C)c2)c1.[Br-].[Br-].
What is the InChIKey of 3-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide?
The InChIKey is GQFDEBVDCSUMGK-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H30N2.2BrH/c1-25-13-11-21-29(23-25)19-9-3-5-15-27-17-7-8-18-28(27)16-6-4-10-20-30-22-12-14-26(2)24-30;;/h7-8,11-14,17-18,21-24H,3-4,9-10,19-20H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 3-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide?
3-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide has a molecular weight of 554.37 g/mol, XLogP of -1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium dibromide is sourced from PubChem (CID 24742753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).