2-pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate)

C32H26F6N2O6S2 — CID 71567717

IUPAC2-pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate)
SMILESCC#CCC[n+]1ccc2ccccc2c1C#Cc1c2ccccc2cc[n+]1CCC#CC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H26N2.2CHF3O3S/c1-3-5-11-21-31-23-19-25-13-7-9-15-27(25)29(31)17-18-30-28-16-10-8-14-26(28)20-24-32(30)22-12-6-4-2;2*2-1(3,4)8(5,6)7/h7-10,13-16,19-20,23-24H,11-12,21-22H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyMFUUISZZMGDHKV-UHFFFAOYSA-L
MW712.69 g/mol
LogP4.90
Rot. Bonds4

About 2-pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate)

2-pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate) (PubChem CID 71567717) has the molecular formula C32H26F6N2O6S2 and a molecular weight of 712.69 g/mol. Its IUPAC name is 2-pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name2-pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate)
PubChem CID71567717
Molecular FormulaC32H26F6N2O6S2
Molecular Weight712.69 g/mol
Exact Mass712.11
IUPAC Name2-pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate)
SMILESCC#CCC[n+]1ccc2ccccc2c1C#Cc1c2ccccc2cc[n+]1CCC#CC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H26N2.2CHF3O3S/c1-3-5-11-21-31-23-19-25-13-7-9-15-27(25)29(31)17-18-30-28-16-10-8-14-26(28)20-24-32(30)22-12-6-4-2;2*2-1(3,4)8(5,6)7/h7-10,13-16,19-20,23-24H,11-12,21-22H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyMFUUISZZMGDHKV-UHFFFAOYSA-L
XLogP4.90
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.69
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3'-(Propane-1,3-diyl)diisoquinoline
CID 11141061
N-(methylsulfonyl)-N-[4-(2,7-phenanthrolin-9-yl)phenyl]methanesulfonamide
CID 44444021
2-Methyl-1-[3-(2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide
CID 23630486
2-Methyl-1-[4-(2-methylisoquinolin-2-ium-1-yl)butyl]isoquinolin-2-ium diiodide
CID 23630488
2-Methyl-1-[5-(2-methylisoquinolin-2-ium-1-yl)pentyl]isoquinolin-2-ium diiodide
CID 23630490
1,5-Dimethylquinolin-1-ium;trifluoromethanesulfonate
CID 137637203
12,13-dimethyl-5,20-bis[(E)-2-(4-phenylcyclopenta-1,3-dien-1-yl)vinyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457096
12,13-dimethyl-5,20-bis[(E)-2-(10-methyl-9-anthryl)vinyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457112
4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]vinyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaen-5-yl]vinyl]-N,N-dimethyl-aniline;trifluoromethanesulfonate
CID 176457137
12,13-dimethyl-7-[(E)-2-(1-methylindol-3-yl)vinyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20(25),21,23-undecaene;trifluoromethanesulfonate
CID 176457164
3-(1,1,2,2,2-Pentafluoroethyl)-1-pyridin-3-ylisoquinoline
CID 11174725
1,2-Dimethylquinolizin-5-ium;trifluoromethanesulfonate
CID 44129792

Frequently Asked Questions

What is the IUPAC name of 2-pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate)?
The IUPAC name of 2-pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate) (CID 71567717) is 2-pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 2-pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 2-pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate) is CC#CCC[n+]1ccc2ccccc2c1C#Cc1c2ccccc2cc[n+]1CCC#CC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate)?
The InChIKey is MFUUISZZMGDHKV-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H26N2.2CHF3O3S/c1-3-5-11-21-31-23-19-25-13-7-9-15-27(25)29(31)17-18-30-28-16-10-8-14-26(28)20-24-32(30)22-12-6-4-2;2*2-1(3,4)8(5,6)7/h7-10,13-16,19-20,23-24H,11-12,21-22H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 2-pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate)?
2-pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate) has a molecular weight of 712.69 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 71567717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).