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

C40H37F6N3O6S2 — CID 118539912

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

4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) (PubChem CID 118539912) has the molecular formula C40H37F6N3O6S2 and a molecular weight of 833.87 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: 4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
• PubChem CID: 118539912
• Molecular Formula: C40H37F6N3O6S2
• Molecular Weight: 833.87 g/mol
• Exact Mass: 833.20
• IUPAC Name: 4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
• SMILES: Cc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/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
• InChI: InChI=1S/C38H37N3.2CHF3O3S/c1-26-27(2)33-20-24-41-22-18-30-11-7-8-12-34(30)38(41)37(33)36-32(26)19-23-40-21-17-29(25-35(36)40)10-6-5-9-28-13-15-31(16-14-28)39(3)4;2*2-1(3,4)8(5,6)7/h5-18,21-22,25H,19-20,23-24H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2
• InChIKey: IXDMWJTXMRTETA-UHFFFAOYSA-L
• XLogP: 7.37
• TPSA: 125.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.87
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?

The IUPAC name of 4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) (CID 118539912) is 4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate).

What is the SMILES notation for 4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?

The canonical SMILES for 4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) is Cc1c(C)c2c(c3c1CC[n+]1ccc(/C=C/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-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?

The InChIKey is IXDMWJTXMRTETA-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H37N3.2CHF3O3S/c1-26-27(2)33-20-24-41-22-18-30-11-7-8-12-34(30)38(41)37(33)36-32(26)19-23-40-21-17-29(25-35(36)40)10-6-5-9-28-13-15-31(16-14-28)39(3)4;2*2-1(3,4)8(5,6)7/h5-18,21-22,25H,19-20,23-24H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2.

What are the key properties of 4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?

4-[(1E,3E)-4-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) has a molecular weight of 833.87 g/mol, XLogP of 7.37, 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-(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)buta-1,3-dienyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 118539912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).