4-[(E)-2-(12,13-dimethyl-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)

C38H35F6N3O6S2 — CID 76853140

IUPAC4-[(E)-2-(12,13-dimethyl-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)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4ccc(N(C)C)cc4)cc1-3)-c1c3ccccc3cc[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C36H35N3.2CHF3O3S/c1-24-25(2)31-18-22-39-20-16-28-7-5-6-8-32(28)36(39)35(31)34-30(24)17-21-38-19-15-27(23-33(34)38)10-9-26-11-13-29(14-12-26)37(3)4;2*2-1(3,4)8(5,6)7/h5-16,19-20,23H,17-18,21-22H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyIGHHMEBMLHJIMM-UHFFFAOYSA-L
MW807.84 g/mol
LogP6.82
Rot. Bonds3

About 4-[(E)-2-(12,13-dimethyl-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-(12,13-dimethyl-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 76853140) has the molecular formula C38H35F6N3O6S2 and a molecular weight of 807.84 g/mol. Its IUPAC name is 4-[(E)-2-(12,13-dimethyl-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-(12,13-dimethyl-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 CID76853140
Molecular FormulaC38H35F6N3O6S2
Molecular Weight807.84 g/mol
Exact Mass807.19
IUPAC Name4-[(E)-2-(12,13-dimethyl-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)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4ccc(N(C)C)cc4)cc1-3)-c1c3ccccc3cc[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C36H35N3.2CHF3O3S/c1-24-25(2)31-18-22-39-20-16-28-7-5-6-8-32(28)36(39)35(31)34-30(24)17-21-38-19-15-27(23-33(34)38)10-9-26-11-13-29(14-12-26)37(3)4;2*2-1(3,4)8(5,6)7/h5-16,19-20,23H,17-18,21-22H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyIGHHMEBMLHJIMM-UHFFFAOYSA-L
XLogP6.82
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 ≤ 56.82
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-(12,13-dimethyl-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-(12,13-dimethyl-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-(12,13-dimethyl-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 76853140) is 4-[(E)-2-(12,13-dimethyl-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-(12,13-dimethyl-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-(12,13-dimethyl-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 Cc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/c4ccc(N(C)C)cc4)cc1-3)-c1c3ccccc3cc[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-[(E)-2-(12,13-dimethyl-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 IGHHMEBMLHJIMM-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H35N3.2CHF3O3S/c1-24-25(2)31-18-22-39-20-16-28-7-5-6-8-32(28)36(39)35(31)34-30(24)17-21-38-19-15-27(23-33(34)38)10-9-26-11-13-29(14-12-26)37(3)4;2*2-1(3,4)8(5,6)7/h5-16,19-20,23H,17-18,21-22H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 4-[(E)-2-(12,13-dimethyl-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-(12,13-dimethyl-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 807.84 g/mol, XLogP of 6.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(12,13-dimethyl-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 76853140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).