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

C34H28F6N4O6S2 — CID 87568961

IUPAC1-methyl-3-[(15S,16S)-16-(3-methylbenzimidazol-3-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)
SMILESC[n+]1cn([C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2n2c[n+](C)c3ccccc32)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C32H28N4.2CHF3O3S/c1-33-19-35(27-17-9-7-15-25(27)33)31-29-21-11-3-5-13-23(21)30(24-14-6-4-12-22(24)29)32(31)36-20-34(2)26-16-8-10-18-28(26)36;2*2-1(3,4)8(5,6)7/h3-20,29-32H,1-2H3;2*(H,5,6,7)/q+2;;/p-2/t29?,30?,31-,32-;;/m0../s1
InChIKeyVTPDLRFJNBGOJE-AFDSCURGSA-L
MW766.74 g/mol
LogP5.42
Rot. Bonds2

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

1-methyl-3-[(15S,16S)-16-(3-methylbenzimidazol-3-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) (PubChem CID 87568961) has the molecular formula C34H28F6N4O6S2 and a molecular weight of 766.74 g/mol. Its IUPAC name is 1-methyl-3-[(15S,16S)-16-(3-methylbenzimidazol-3-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-methyl-3-[(15S,16S)-16-(3-methylbenzimidazol-3-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)
PubChem CID87568961
Molecular FormulaC34H28F6N4O6S2
Molecular Weight766.74 g/mol
Exact Mass766.14
IUPAC Name1-methyl-3-[(15S,16S)-16-(3-methylbenzimidazol-3-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)
SMILESC[n+]1cn([C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2n2c[n+](C)c3ccccc32)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C32H28N4.2CHF3O3S/c1-33-19-35(27-17-9-7-15-25(27)33)31-29-21-11-3-5-13-23(21)30(24-14-6-4-12-22(24)29)32(31)36-20-34(2)26-16-8-10-18-28(26)36;2*2-1(3,4)8(5,6)7/h3-20,29-32H,1-2H3;2*(H,5,6,7)/q+2;;/p-2/t29?,30?,31-,32-;;/m0../s1
InChIKeyVTPDLRFJNBGOJE-AFDSCURGSA-L
XLogP5.42
TPSA132.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.74
LogP ≤ 55.42
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-[(15S,16S)-16-(3-methylbenzimidazol-3-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-methyl-3-[(15S,16S)-16-(3-methylbenzimidazol-3-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) (CID 87568961) is 1-methyl-3-[(15S,16S)-16-(3-methylbenzimidazol-3-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-methyl-3-[(15S,16S)-16-(3-methylbenzimidazol-3-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-methyl-3-[(15S,16S)-16-(3-methylbenzimidazol-3-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) is C[n+]1cn([C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2n2c[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-[(15S,16S)-16-(3-methylbenzimidazol-3-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)?
The InChIKey is VTPDLRFJNBGOJE-AFDSCURGSA-L. The full InChI is InChI=1S/C32H28N4.2CHF3O3S/c1-33-19-35(27-17-9-7-15-25(27)33)31-29-21-11-3-5-13-23(21)30(24-14-6-4-12-22(24)29)32(31)36-20-34(2)26-16-8-10-18-28(26)36;2*2-1(3,4)8(5,6)7/h3-20,29-32H,1-2H3;2*(H,5,6,7)/q+2;;/p-2/t29?,30?,31-,32-;;/m0../s1.
What are the key properties of 1-methyl-3-[(15S,16S)-16-(3-methylbenzimidazol-3-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)?
1-methyl-3-[(15S,16S)-16-(3-methylbenzimidazol-3-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) has a molecular weight of 766.74 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(15S,16S)-16-(3-methylbenzimidazol-3-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 87568961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).