1-methyl-3-[[16-[(3-methylbenzimidazol-3-ium-1-yl)methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)

C36H32F6N4O6S2 — CID 90478149

IUPAC1-methyl-3-[[16-[(3-methylbenzimidazol-3-ium-1-yl)methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)
SMILESC[n+]1cn(CC2C3c4ccccc4C(c4ccccc43)C2Cn2c[n+](C)c3ccccc32)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H32N4.2CHF3O3S/c1-35-21-37(31-17-9-7-15-29(31)35)19-27-28(20-38-22-36(2)30-16-8-10-18-32(30)38)34-25-13-5-3-11-23(25)33(27)24-12-4-6-14-26(24)34;2*2-1(3,4)8(5,6)7/h3-18,21-22,27-28,33-34H,19-20H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyUUDMNEVAFPSGJT-UHFFFAOYSA-L
MW794.80 g/mol
LogP5.57
Rot. Bonds4

About 1-methyl-3-[[16-[(3-methylbenzimidazol-3-ium-1-yl)methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)

1-methyl-3-[[16-[(3-methylbenzimidazol-3-ium-1-yl)methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) (PubChem CID 90478149) has the molecular formula C36H32F6N4O6S2 and a molecular weight of 794.80 g/mol. Its IUPAC name is 1-methyl-3-[[16-[(3-methylbenzimidazol-3-ium-1-yl)methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-methyl-3-[[16-[(3-methylbenzimidazol-3-ium-1-yl)methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)
PubChem CID90478149
Molecular FormulaC36H32F6N4O6S2
Molecular Weight794.80 g/mol
Exact Mass794.17
IUPAC Name1-methyl-3-[[16-[(3-methylbenzimidazol-3-ium-1-yl)methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)
SMILESC[n+]1cn(CC2C3c4ccccc4C(c4ccccc43)C2Cn2c[n+](C)c3ccccc32)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H32N4.2CHF3O3S/c1-35-21-37(31-17-9-7-15-29(31)35)19-27-28(20-38-22-36(2)30-16-8-10-18-32(30)38)34-25-13-5-3-11-23(25)33(27)24-12-4-6-14-26(24)34;2*2-1(3,4)8(5,6)7/h3-18,21-22,27-28,33-34H,19-20H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyUUDMNEVAFPSGJT-UHFFFAOYSA-L
XLogP5.57
TPSA132.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.80
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[16-[(3-methylbenzimidazol-3-ium-1-yl)methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-methyl-3-[[16-[(3-methylbenzimidazol-3-ium-1-yl)methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) (CID 90478149) is 1-methyl-3-[[16-[(3-methylbenzimidazol-3-ium-1-yl)methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-methyl-3-[[16-[(3-methylbenzimidazol-3-ium-1-yl)methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-methyl-3-[[16-[(3-methylbenzimidazol-3-ium-1-yl)methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) is C[n+]1cn(CC2C3c4ccccc4C(c4ccccc43)C2Cn2c[n+](C)c3ccccc32)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-3-[[16-[(3-methylbenzimidazol-3-ium-1-yl)methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)?
The InChIKey is UUDMNEVAFPSGJT-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H32N4.2CHF3O3S/c1-35-21-37(31-17-9-7-15-29(31)35)19-27-28(20-38-22-36(2)30-16-8-10-18-32(30)38)34-25-13-5-3-11-23(25)33(27)24-12-4-6-14-26(24)34;2*2-1(3,4)8(5,6)7/h3-18,21-22,27-28,33-34H,19-20H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 1-methyl-3-[[16-[(3-methylbenzimidazol-3-ium-1-yl)methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)?
1-methyl-3-[[16-[(3-methylbenzimidazol-3-ium-1-yl)methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) has a molecular weight of 794.80 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[16-[(3-methylbenzimidazol-3-ium-1-yl)methyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 90478149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).