2-[(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]-1,3-benzothiazole;bis(trifluoromethanesulfonate)

C37H29F6N3O6S3 — CID 126738812

IUPAC2-[(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]-1,3-benzothiazole;bis(trifluoromethanesulfonate)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1cccc(/C=C/c3nc4ccccc4s3)[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C35H29N3S.2CHF3O3S/c1-22-23(2)27-17-20-37-19-16-24-8-3-4-10-28(24)35(37)34(27)33-26(22)18-21-38-25(9-7-12-30(33)38)14-15-32-36-29-11-5-6-13-31(29)39-32;2*2-1(3,4)8(5,6)7/h3-16,19H,17-18,20-21H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b15-14+;;
InChIKeyQVKSXYDAYSUOJC-NSKUCRDLSA-L
MW821.84 g/mol
LogP7.36
Rot. Bonds2

About 2-[(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]-1,3-benzothiazole;bis(trifluoromethanesulfonate)

2-[(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]-1,3-benzothiazole;bis(trifluoromethanesulfonate) (PubChem CID 126738812) has the molecular formula C37H29F6N3O6S3 and a molecular weight of 821.84 g/mol. Its IUPAC name is 2-[(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]-1,3-benzothiazole;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name2-[(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]-1,3-benzothiazole;bis(trifluoromethanesulfonate)
PubChem CID126738812
Molecular FormulaC37H29F6N3O6S3
Molecular Weight821.84 g/mol
Exact Mass821.11
IUPAC Name2-[(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]-1,3-benzothiazole;bis(trifluoromethanesulfonate)
SMILESCc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1cccc(/C=C/c3nc4ccccc4s3)[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C35H29N3S.2CHF3O3S/c1-22-23(2)27-17-20-37-19-16-24-8-3-4-10-28(24)35(37)34(27)33-26(22)18-21-38-25(9-7-12-30(33)38)14-15-32-36-29-11-5-6-13-31(29)39-32;2*2-1(3,4)8(5,6)7/h3-16,19H,17-18,20-21H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b15-14+;;
InChIKeyQVKSXYDAYSUOJC-NSKUCRDLSA-L
XLogP7.36
TPSA135.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.84
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[(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]-1,3-benzothiazole;bis(trifluoromethanesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(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]-1,3-benzothiazole;bis(trifluoromethanesulfonate)?
The IUPAC name of 2-[(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]-1,3-benzothiazole;bis(trifluoromethanesulfonate) (CID 126738812) is 2-[(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]-1,3-benzothiazole;bis(trifluoromethanesulfonate).
What is the SMILES notation for 2-[(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]-1,3-benzothiazole;bis(trifluoromethanesulfonate)?
The canonical SMILES for 2-[(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]-1,3-benzothiazole;bis(trifluoromethanesulfonate) is Cc1c(C)c2c(c3c1CC[n+]1ccc4ccccc4c1-3)-c1cccc(/C=C/c3nc4ccccc4s3)[n+]1CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-[(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]-1,3-benzothiazole;bis(trifluoromethanesulfonate)?
The InChIKey is QVKSXYDAYSUOJC-NSKUCRDLSA-L. The full InChI is InChI=1S/C35H29N3S.2CHF3O3S/c1-22-23(2)27-17-20-37-19-16-24-8-3-4-10-28(24)35(37)34(27)33-26(22)18-21-38-25(9-7-12-30(33)38)14-15-32-36-29-11-5-6-13-31(29)39-32;2*2-1(3,4)8(5,6)7/h3-16,19H,17-18,20-21H2,1-2H3;2*(H,5,6,7)/q+2;;/p-2/b15-14+;;.
What are the key properties of 2-[(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]-1,3-benzothiazole;bis(trifluoromethanesulfonate)?
2-[(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]-1,3-benzothiazole;bis(trifluoromethanesulfonate) has a molecular weight of 821.84 g/mol, XLogP of 7.36, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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]-1,3-benzothiazole;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 126738812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).