N,N-dimethyl-4-[(Z)-[1-methyl-2-[(E)-2-phenylethenyl]pyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]aniline;trifluoromethanesulfonate

C29H26F3N3O3S — CID 5471040

IUPACN,N-dimethyl-4-[(Z)-[1-methyl-2-[(E)-2-phenylethenyl]pyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]aniline;trifluoromethanesulfonate
SMILESCN(C)c1ccc(/C=c2/c3ccccc3n3c2cc(/C=C/c2ccccc2)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H26N3.CHF3O3S/c1-29(2)23-16-14-22(15-17-23)19-26-25-11-7-8-12-27(25)31-28(26)20-24(30(31)3)18-13-21-9-5-4-6-10-21;2-1(3,4)8(5,6)7/h4-20H,1-3H3;(H,5,6,7)/q+1;/p-1/b18-13+;
InChIKeyPSROBECGVMEYHD-PUBYZPQMSA-M
MW553.61 g/mol
LogP4.75
Rot. Bonds4

About N,N-dimethyl-4-[(Z)-[1-methyl-2-[(E)-2-phenylethenyl]pyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]aniline;trifluoromethanesulfonate

N,N-dimethyl-4-[(Z)-[1-methyl-2-[(E)-2-phenylethenyl]pyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]aniline;trifluoromethanesulfonate (PubChem CID 5471040) has the molecular formula C29H26F3N3O3S and a molecular weight of 553.61 g/mol. Its IUPAC name is N,N-dimethyl-4-[(Z)-[1-methyl-2-[(E)-2-phenylethenyl]pyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]aniline;trifluoromethanesulfonate.

Molecular Properties

Compound NameN,N-dimethyl-4-[(Z)-[1-methyl-2-[(E)-2-phenylethenyl]pyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]aniline;trifluoromethanesulfonate
PubChem CID5471040
Molecular FormulaC29H26F3N3O3S
Molecular Weight553.61 g/mol
Exact Mass553.16
IUPAC NameN,N-dimethyl-4-[(Z)-[1-methyl-2-[(E)-2-phenylethenyl]pyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]aniline;trifluoromethanesulfonate
SMILESCN(C)c1ccc(/C=c2/c3ccccc3n3c2cc(/C=C/c2ccccc2)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H26N3.CHF3O3S/c1-29(2)23-16-14-22(15-17-23)19-26-25-11-7-8-12-27(25)31-28(26)20-24(30(31)3)18-13-21-9-5-4-6-10-21;2-1(3,4)8(5,6)7/h4-20H,1-3H3;(H,5,6,7)/q+1;/p-1/b18-13+;
InChIKeyPSROBECGVMEYHD-PUBYZPQMSA-M
XLogP4.75
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(Z)-[1-methyl-2-[(E)-2-phenylethenyl]pyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]aniline;trifluoromethanesulfonate?
The IUPAC name of N,N-dimethyl-4-[(Z)-[1-methyl-2-[(E)-2-phenylethenyl]pyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]aniline;trifluoromethanesulfonate (CID 5471040) is N,N-dimethyl-4-[(Z)-[1-methyl-2-[(E)-2-phenylethenyl]pyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]aniline;trifluoromethanesulfonate.
What is the SMILES notation for N,N-dimethyl-4-[(Z)-[1-methyl-2-[(E)-2-phenylethenyl]pyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]aniline;trifluoromethanesulfonate?
The canonical SMILES for N,N-dimethyl-4-[(Z)-[1-methyl-2-[(E)-2-phenylethenyl]pyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]aniline;trifluoromethanesulfonate is CN(C)c1ccc(/C=c2/c3ccccc3n3c2cc(/C=C/c2ccccc2)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of N,N-dimethyl-4-[(Z)-[1-methyl-2-[(E)-2-phenylethenyl]pyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]aniline;trifluoromethanesulfonate?
The InChIKey is PSROBECGVMEYHD-PUBYZPQMSA-M. The full InChI is InChI=1S/C28H26N3.CHF3O3S/c1-29(2)23-16-14-22(15-17-23)19-26-25-11-7-8-12-27(25)31-28(26)20-24(30(31)3)18-13-21-9-5-4-6-10-21;2-1(3,4)8(5,6)7/h4-20H,1-3H3;(H,5,6,7)/q+1;/p-1/b18-13+;.
What are the key properties of N,N-dimethyl-4-[(Z)-[1-methyl-2-[(E)-2-phenylethenyl]pyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]aniline;trifluoromethanesulfonate?
N,N-dimethyl-4-[(Z)-[1-methyl-2-[(E)-2-phenylethenyl]pyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]aniline;trifluoromethanesulfonate has a molecular weight of 553.61 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(Z)-[1-methyl-2-[(E)-2-phenylethenyl]pyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]aniline;trifluoromethanesulfonate is sourced from PubChem (CID 5471040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).