6-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine;bis(trifluoromethanesulfonate)

C42H37F6N3O6S2 — CID 118539898

IUPAC6-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine;bis(trifluoromethanesulfonate)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1cccc(/C=C/c3ccc4cc(N(C)C)ccc4c3)[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C40H37N3.2CHF3O3S/c1-26-27(2)35-19-22-42-21-18-29-8-5-6-10-36(29)40(42)39(35)38-34(26)20-23-43-32(9-7-11-37(38)43)16-13-28-12-14-31-25-33(41(3)4)17-15-30(31)24-28;2*2-1(3,4)8(5,6)7/h5-18,21,24-25H,19-20,22-23H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyYAQUDXKVEGRLTH-UHFFFAOYSA-L
MW857.90 g/mol
LogP7.97
Rot. Bonds3

About 6-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine;bis(trifluoromethanesulfonate)

6-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine;bis(trifluoromethanesulfonate) (PubChem CID 118539898) has the molecular formula C42H37F6N3O6S2 and a molecular weight of 857.90 g/mol. Its IUPAC name is 6-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name6-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine;bis(trifluoromethanesulfonate)
PubChem CID118539898
Molecular FormulaC42H37F6N3O6S2
Molecular Weight857.90 g/mol
Exact Mass857.20
IUPAC Name6-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine;bis(trifluoromethanesulfonate)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1cccc(/C=C/c3ccc4cc(N(C)C)ccc4c3)[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C40H37N3.2CHF3O3S/c1-26-27(2)35-19-22-42-21-18-29-8-5-6-10-36(29)40(42)39(35)38-34(26)20-23-43-32(9-7-11-37(38)43)16-13-28-12-14-31-25-33(41(3)4)17-15-30(31)24-28;2*2-1(3,4)8(5,6)7/h5-18,21,24-25H,19-20,22-23H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyYAQUDXKVEGRLTH-UHFFFAOYSA-L
XLogP7.97
TPSA125.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.90
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 6-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine;bis(trifluoromethanesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine;bis(trifluoromethanesulfonate)?
The IUPAC name of 6-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine;bis(trifluoromethanesulfonate) (CID 118539898) is 6-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine;bis(trifluoromethanesulfonate).
What is the SMILES notation for 6-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine;bis(trifluoromethanesulfonate)?
The canonical SMILES for 6-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine;bis(trifluoromethanesulfonate) is Cc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1cccc(/C=C/c3ccc4cc(N(C)C)ccc4c3)[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 6-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine;bis(trifluoromethanesulfonate)?
The InChIKey is YAQUDXKVEGRLTH-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H37N3.2CHF3O3S/c1-26-27(2)35-19-22-42-21-18-29-8-5-6-10-36(29)40(42)39(35)38-34(26)20-23-43-32(9-7-11-37(38)43)16-13-28-12-14-31-25-33(41(3)4)17-15-30(31)24-28;2*2-1(3,4)8(5,6)7/h5-18,21,24-25H,19-20,22-23H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 6-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine;bis(trifluoromethanesulfonate)?
6-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine;bis(trifluoromethanesulfonate) has a molecular weight of 857.90 g/mol, XLogP of 7.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaen-7-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 118539898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).