4-[(E)-2-(8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine;bis(trifluoromethanesulfonate)

C38H35F6N3O6S2 — CID 118539940

IUPAC4-[(E)-2-(8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine;bis(trifluoromethanesulfonate)
SMILESCN(C)c1ccc(/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2cccc[n+]2CCC4)CCC3)c2ccccc12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C36H35N3.2CHF3O3S/c1-37(2)32-19-18-27(30-11-3-4-12-31(30)32)15-14-26-20-24-39-23-8-10-29-17-16-28-9-7-22-38-21-6-5-13-33(38)35(28)36(29)34(39)25-26;2*2-1(3,4)8(5,6)7/h3-6,11-21,24-25H,7-10,22-23H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyHIFKHIHGNRMVJT-UHFFFAOYSA-L
MW807.84 g/mol
LogP6.98
Rot. Bonds3

About 4-[(E)-2-(8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine;bis(trifluoromethanesulfonate)

4-[(E)-2-(8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine;bis(trifluoromethanesulfonate) (PubChem CID 118539940) has the molecular formula C38H35F6N3O6S2 and a molecular weight of 807.84 g/mol. Its IUPAC name is 4-[(E)-2-(8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name4-[(E)-2-(8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine;bis(trifluoromethanesulfonate)
PubChem CID118539940
Molecular FormulaC38H35F6N3O6S2
Molecular Weight807.84 g/mol
Exact Mass807.19
IUPAC Name4-[(E)-2-(8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine;bis(trifluoromethanesulfonate)
SMILESCN(C)c1ccc(/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2cccc[n+]2CCC4)CCC3)c2ccccc12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C36H35N3.2CHF3O3S/c1-37(2)32-19-18-27(30-11-3-4-12-31(30)32)15-14-26-20-24-39-23-8-10-29-17-16-28-9-7-22-38-21-6-5-13-33(38)35(28)36(29)34(39)25-26;2*2-1(3,4)8(5,6)7/h3-6,11-21,24-25H,7-10,22-23H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyHIFKHIHGNRMVJT-UHFFFAOYSA-L
XLogP6.98
TPSA125.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.84
LogP ≤ 56.98
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-(8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine;bis(trifluoromethanesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine;bis(trifluoromethanesulfonate)?
The IUPAC name of 4-[(E)-2-(8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine;bis(trifluoromethanesulfonate) (CID 118539940) is 4-[(E)-2-(8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine;bis(trifluoromethanesulfonate).
What is the SMILES notation for 4-[(E)-2-(8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine;bis(trifluoromethanesulfonate)?
The canonical SMILES for 4-[(E)-2-(8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine;bis(trifluoromethanesulfonate) is CN(C)c1ccc(/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2cccc[n+]2CCC4)CCC3)c2ccccc12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-[(E)-2-(8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine;bis(trifluoromethanesulfonate)?
The InChIKey is HIFKHIHGNRMVJT-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H35N3.2CHF3O3S/c1-37(2)32-19-18-27(30-11-3-4-12-31(30)32)15-14-26-20-24-39-23-8-10-29-17-16-28-9-7-22-38-21-6-5-13-33(38)35(28)36(29)34(39)25-26;2*2-1(3,4)8(5,6)7/h3-6,11-21,24-25H,7-10,22-23H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 4-[(E)-2-(8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine;bis(trifluoromethanesulfonate)?
4-[(E)-2-(8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine;bis(trifluoromethanesulfonate) has a molecular weight of 807.84 g/mol, XLogP of 6.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19,21,23-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 118539940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).