1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide

C34H30Br2N2 — CID 24743102

IUPAC1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide
SMILESC(#Cc1cccc(C#CCCC[n+]2cccc3ccccc32)c1)CCC[n+]1cccc2ccccc21.[Br-].[Br-]
InChIInChI=1S/C34H30N2.2BrH/c1(9-24-35-26-12-20-31-18-5-7-22-33(31)35)3-14-29-16-11-17-30(28-29)15-4-2-10-25-36-27-13-21-32-19-6-8-23-34(32)36;;/h5-8,11-13,16-23,26-28H,1-2,9-10,24-25H2;2*1H/q+2;;/p-2
InChIKeyKRMXQEMSLUTFIO-UHFFFAOYSA-L
MW626.44 g/mol
LogP0.24
Rot. Bonds6

About 1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide

1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide (PubChem CID 24743102) has the molecular formula C34H30Br2N2 and a molecular weight of 626.44 g/mol. Its IUPAC name is 1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide.

Molecular Properties

Compound Name1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide
PubChem CID24743102
Molecular FormulaC34H30Br2N2
Molecular Weight626.44 g/mol
Exact Mass624.08
IUPAC Name1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide
SMILESC(#Cc1cccc(C#CCCC[n+]2cccc3ccccc32)c1)CCC[n+]1cccc2ccccc21.[Br-].[Br-]
InChIInChI=1S/C34H30N2.2BrH/c1(9-24-35-26-12-20-31-18-5-7-22-33(31)35)3-14-29-16-11-17-30(28-29)15-4-2-10-25-36-27-13-21-32-19-6-8-23-34(32)36;;/h5-8,11-13,16-23,26-28H,1-2,9-10,24-25H2;2*1H/q+2;;/p-2
InChIKeyKRMXQEMSLUTFIO-UHFFFAOYSA-L
XLogP0.24
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.44
LogP ≤ 50.24
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide?
The IUPAC name of 1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide (CID 24743102) is 1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide.
What is the SMILES notation for 1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide?
The canonical SMILES for 1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide is C(#Cc1cccc(C#CCCC[n+]2cccc3ccccc32)c1)CCC[n+]1cccc2ccccc21.[Br-].[Br-].
What is the InChIKey of 1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide?
The InChIKey is KRMXQEMSLUTFIO-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H30N2.2BrH/c1(9-24-35-26-12-20-31-18-5-7-22-33(31)35)3-14-29-16-11-17-30(28-29)15-4-2-10-25-36-27-13-21-32-19-6-8-23-34(32)36;;/h5-8,11-13,16-23,26-28H,1-2,9-10,24-25H2;2*1H/q+2;;/p-2.
What are the key properties of 1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide?
1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide has a molecular weight of 626.44 g/mol, XLogP of 0.24, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide is sourced from PubChem (CID 24743102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).