4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)

C34H31F6N3O6S2 — CID 118539929

IUPAC4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
SMILESCN(C)c1ccc(/C=C/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
InChIInChI=1S/C32H31N3.2CHF3O3S/c1-33(2)28-14-10-24(11-15-28)7-3-4-8-25-16-20-35-22-18-27-13-12-26-17-21-34-19-6-5-9-29(34)31(26)32(27)30(35)23-25;2*2-1(3,4)8(5,6)7/h3-16,19-20,23H,17-18,21-22H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyJYOGYCFPGQJTDT-UHFFFAOYSA-L
MW755.76 g/mol
LogP5.60
Rot. Bonds4

About 4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)

4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) (PubChem CID 118539929) has the molecular formula C34H31F6N3O6S2 and a molecular weight of 755.76 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
PubChem CID118539929
Molecular FormulaC34H31F6N3O6S2
Molecular Weight755.76 g/mol
Exact Mass755.16
IUPAC Name4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
SMILESCN(C)c1ccc(/C=C/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
InChIInChI=1S/C32H31N3.2CHF3O3S/c1-33(2)28-14-10-24(11-15-28)7-3-4-8-25-16-20-35-22-18-27-13-12-26-17-21-34-19-6-5-9-29(34)31(26)32(27)30(35)23-25;2*2-1(3,4)8(5,6)7/h3-16,19-20,23H,17-18,21-22H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyJYOGYCFPGQJTDT-UHFFFAOYSA-L
XLogP5.60
TPSA125.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.76
LogP ≤ 55.60
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': 'polyene', '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-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?
The IUPAC name of 4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) (CID 118539929) is 4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate).
What is the SMILES notation for 4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?
The canonical SMILES for 4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) is CN(C)c1ccc(/C=C/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-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?
The InChIKey is JYOGYCFPGQJTDT-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H31N3.2CHF3O3S/c1-33(2)28-14-10-24(11-15-28)7-3-4-8-25-16-20-35-22-18-27-13-12-26-17-21-34-19-6-5-9-29(34)31(26)32(27)30(35)23-25;2*2-1(3,4)8(5,6)7/h3-16,19-20,23H,17-18,21-22H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?
4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) has a molecular weight of 755.76 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 118539929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).