N,N-dimethyl-4-[(Z)-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline;trifluoromethanesulfonate

C25H22F3N3O3S — CID 5471987

IUPACN,N-dimethyl-4-[(Z)-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline;trifluoromethanesulfonate
SMILESCN(C)c1ccc(/C=c2/c3ccccc3n3c2c2ccccc2[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H22N3.CHF3O3S/c1-25(2)18-14-12-17(13-15-18)16-21-19-8-4-7-11-23(19)27-24(21)20-9-5-6-10-22(20)26(27)3;2-1(3,4)8(5,6)7/h4-16H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyOTIGWHFQHFVTPR-UHFFFAOYSA-M
MW501.53 g/mol
LogP3.74
Rot. Bonds2

About N,N-dimethyl-4-[(Z)-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline;trifluoromethanesulfonate

N,N-dimethyl-4-[(Z)-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline;trifluoromethanesulfonate (PubChem CID 5471987) has the molecular formula C25H22F3N3O3S and a molecular weight of 501.53 g/mol. Its IUPAC name is N,N-dimethyl-4-[(Z)-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline;trifluoromethanesulfonate.

Molecular Properties

Compound NameN,N-dimethyl-4-[(Z)-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline;trifluoromethanesulfonate
PubChem CID5471987
Molecular FormulaC25H22F3N3O3S
Molecular Weight501.53 g/mol
Exact Mass501.13
IUPAC NameN,N-dimethyl-4-[(Z)-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline;trifluoromethanesulfonate
SMILESCN(C)c1ccc(/C=c2/c3ccccc3n3c2c2ccccc2[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H22N3.CHF3O3S/c1-25(2)18-14-12-17(13-15-18)16-21-19-8-4-7-11-23(19)27-24(21)20-9-5-6-10-22(20)26(27)3;2-1(3,4)8(5,6)7/h4-16H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyOTIGWHFQHFVTPR-UHFFFAOYSA-M
XLogP3.74
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 53.74
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)-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline;trifluoromethanesulfonate?
The IUPAC name of N,N-dimethyl-4-[(Z)-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline;trifluoromethanesulfonate (CID 5471987) is N,N-dimethyl-4-[(Z)-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline;trifluoromethanesulfonate.
What is the SMILES notation for N,N-dimethyl-4-[(Z)-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline;trifluoromethanesulfonate?
The canonical SMILES for N,N-dimethyl-4-[(Z)-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline;trifluoromethanesulfonate is CN(C)c1ccc(/C=c2/c3ccccc3n3c2c2ccccc2[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of N,N-dimethyl-4-[(Z)-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline;trifluoromethanesulfonate?
The InChIKey is OTIGWHFQHFVTPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H22N3.CHF3O3S/c1-25(2)18-14-12-17(13-15-18)16-21-19-8-4-7-11-23(19)27-24(21)20-9-5-6-10-22(20)26(27)3;2-1(3,4)8(5,6)7/h4-16H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of N,N-dimethyl-4-[(Z)-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline;trifluoromethanesulfonate?
N,N-dimethyl-4-[(Z)-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline;trifluoromethanesulfonate has a molecular weight of 501.53 g/mol, XLogP of 3.74, 2 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)-(6-methylindolo[1,2-b]indazol-6-ium-11-ylidene)methyl]aniline;trifluoromethanesulfonate is sourced from PubChem (CID 5471987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).