5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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-undecaene;bis(trifluoromethanesulfonate)

C39H34F6N2O7S2 — CID 118539890

IUPAC5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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-undecaene;bis(trifluoromethanesulfonate)
SMILESCOc1ccc(/C=C/C=C/c2cc[n+]3c(c2)-c2c(c(C)c(C)c4c2-c2c5ccccc5cc[n+]2CC4)CC3)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C37H34N2O.2CHF3O3S/c1-25-26(2)32-19-23-39-21-17-29-10-6-7-11-33(29)37(39)36(32)35-31(25)18-22-38-20-16-28(24-34(35)38)9-5-4-8-27-12-14-30(40-3)15-13-27;2*2-1(3,4)8(5,6)7/h4-17,20-21,24H,18-19,22-23H2,1-3H3;2*(H,5,6,7)/q+2;;/p-2/b8-4+,9-5+;;
InChIKeyNAQRLGUYAFGXHX-OLVGFBEPSA-L
MW820.83 g/mol
LogP7.32
Rot. Bonds4

About 5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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-undecaene;bis(trifluoromethanesulfonate)

5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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-undecaene;bis(trifluoromethanesulfonate) (PubChem CID 118539890) has the molecular formula C39H34F6N2O7S2 and a molecular weight of 820.83 g/mol. Its IUPAC name is 5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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-undecaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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-undecaene;bis(trifluoromethanesulfonate)
PubChem CID118539890
Molecular FormulaC39H34F6N2O7S2
Molecular Weight820.83 g/mol
Exact Mass820.17
IUPAC Name5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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-undecaene;bis(trifluoromethanesulfonate)
SMILESCOc1ccc(/C=C/C=C/c2cc[n+]3c(c2)-c2c(c(C)c(C)c4c2-c2c5ccccc5cc[n+]2CC4)CC3)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C37H34N2O.2CHF3O3S/c1-25-26(2)32-19-23-39-21-17-29-10-6-7-11-33(29)37(39)36(32)35-31(25)18-22-38-20-16-28(24-34(35)38)9-5-4-8-27-12-14-30(40-3)15-13-27;2*2-1(3,4)8(5,6)7/h4-17,20-21,24H,18-19,22-23H2,1-3H3;2*(H,5,6,7)/q+2;;/p-2/b8-4+,9-5+;;
InChIKeyNAQRLGUYAFGXHX-OLVGFBEPSA-L
XLogP7.32
TPSA131.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.83
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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-undecaene;bis(trifluoromethanesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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-undecaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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-undecaene;bis(trifluoromethanesulfonate) (CID 118539890) is 5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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-undecaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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-undecaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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-undecaene;bis(trifluoromethanesulfonate) is COc1ccc(/C=C/C=C/c2cc[n+]3c(c2)-c2c(c(C)c(C)c4c2-c2c5ccccc5cc[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 5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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-undecaene;bis(trifluoromethanesulfonate)?
The InChIKey is NAQRLGUYAFGXHX-OLVGFBEPSA-L. The full InChI is InChI=1S/C37H34N2O.2CHF3O3S/c1-25-26(2)32-19-23-39-21-17-29-10-6-7-11-33(29)37(39)36(32)35-31(25)18-22-38-20-16-28(24-34(35)38)9-5-4-8-27-12-14-30(40-3)15-13-27;2*2-1(3,4)8(5,6)7/h4-17,20-21,24H,18-19,22-23H2,1-3H3;2*(H,5,6,7)/q+2;;/p-2/b8-4+,9-5+;;.
What are the key properties of 5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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-undecaene;bis(trifluoromethanesulfonate)?
5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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-undecaene;bis(trifluoromethanesulfonate) has a molecular weight of 820.83 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]-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-undecaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 118539890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).