4-[(E)-2-(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),18,20,22,24-undecaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)

C36H31F6N3O6S2 — CID 118539919

IUPAC4-[(E)-2-(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),18,20,22,24-undecaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
SMILESCN(C)c1ccc(/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2c5ccccc5cc[n+]2CC4)CC3)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H31N3.2CHF3O3S/c1-35(2)29-13-9-24(10-14-29)7-8-25-15-19-36-20-17-27-11-12-28-18-22-37-21-16-26-5-3-4-6-30(26)34(37)33(28)32(27)31(36)23-25;2*2-1(3,4)8(5,6)7/h3-16,19,21,23H,17-18,20,22H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyPRJSHSBUAWIGFA-UHFFFAOYSA-L
MW779.78 g/mol
LogP6.20
Rot. Bonds3

About 4-[(E)-2-(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),18,20,22,24-undecaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)

4-[(E)-2-(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),18,20,22,24-undecaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) (PubChem CID 118539919) has the molecular formula C36H31F6N3O6S2 and a molecular weight of 779.78 g/mol. Its IUPAC name is 4-[(E)-2-(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),18,20,22,24-undecaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name4-[(E)-2-(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),18,20,22,24-undecaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
PubChem CID118539919
Molecular FormulaC36H31F6N3O6S2
Molecular Weight779.78 g/mol
Exact Mass779.16
IUPAC Name4-[(E)-2-(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),18,20,22,24-undecaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
SMILESCN(C)c1ccc(/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2c5ccccc5cc[n+]2CC4)CC3)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H31N3.2CHF3O3S/c1-35(2)29-13-9-24(10-14-29)7-8-25-15-19-36-20-17-27-11-12-28-18-22-37-21-16-26-5-3-4-6-30(26)34(37)33(28)32(27)31(36)23-25;2*2-1(3,4)8(5,6)7/h3-16,19,21,23H,17-18,20,22H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyPRJSHSBUAWIGFA-UHFFFAOYSA-L
XLogP6.20
TPSA125.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.78
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 4-[(E)-2-(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),18,20,22,24-undecaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(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),18,20,22,24-undecaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?
The IUPAC name of 4-[(E)-2-(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),18,20,22,24-undecaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) (CID 118539919) is 4-[(E)-2-(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),18,20,22,24-undecaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate).
What is the SMILES notation for 4-[(E)-2-(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),18,20,22,24-undecaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?
The canonical SMILES for 4-[(E)-2-(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),18,20,22,24-undecaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) is CN(C)c1ccc(/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2c5ccccc5cc[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-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?
The InChIKey is PRJSHSBUAWIGFA-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H31N3.2CHF3O3S/c1-35(2)29-13-9-24(10-14-29)7-8-25-15-19-36-20-17-27-11-12-28-18-22-37-21-16-26-5-3-4-6-30(26)34(37)33(28)32(27)31(36)23-25;2*2-1(3,4)8(5,6)7/h3-16,19,21,23H,17-18,20,22H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 4-[(E)-2-(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),18,20,22,24-undecaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?
4-[(E)-2-(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),18,20,22,24-undecaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) has a molecular weight of 779.78 g/mol, XLogP of 6.20, 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-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaen-5-yl)ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 118539919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).