4-[(E)-2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)

C32H29F6N3O6S2 — CID 118539897

About 4-[(E)-2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)

4-[(E)-2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) (PubChem CID 118539897) has the molecular formula C32H29F6N3O6S2 and a molecular weight of 729.72 g/mol. Its IUPAC name is 4-[(E)-2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: 4-[(E)-2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
• PubChem CID: 118539897
• Molecular Formula: C32H29F6N3O6S2
• Molecular Weight: 729.72 g/mol
• Exact Mass: 729.14
• IUPAC Name: 4-[(E)-2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
• SMILES: CN(C)c1ccc(/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2cccc[n+]2CC4)CC3)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C30H29N3.2CHF3O3S/c1-31(2)26-12-8-22(9-13-26)6-7-23-14-18-33-20-16-25-11-10-24-15-19-32-17-4-3-5-27(32)29(24)30(25)28(33)21-23;2*2-1(3,4)8(5,6)7/h3-14,17-18,21H,15-16,19-20H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
• InChIKey: AEYYTFVYLNYRGK-UHFFFAOYSA-L
• XLogP: 5.05
• TPSA: 125.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.72
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?

The IUPAC name of 4-[(E)-2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) (CID 118539897) is 4-[(E)-2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate).

What is the SMILES notation for 4-[(E)-2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?

The canonical SMILES for 4-[(E)-2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) is CN(C)c1ccc(/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2cccc[n+]2CC4)CC3)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of 4-[(E)-2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?

The InChIKey is AEYYTFVYLNYRGK-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H29N3.2CHF3O3S/c1-31(2)26-12-8-22(9-13-26)6-7-23-14-18-33-20-16-25-11-10-24-15-19-32-17-4-3-5-27(32)29(24)30(25)28(33)21-23;2*2-1(3,4)8(5,6)7/h3-14,17-18,21H,15-16,19-20H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2.

What are the key properties of 4-[(E)-2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?

4-[(E)-2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) has a molecular weight of 729.72 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 118539897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).