4-[(Z)-[2-(1-adamantyl)-1-methylpyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]-N,N-dimethylaniline;trifluoromethanesulfonate

C31H34F3N3O3S — CID 5470315

IUPAC4-[(Z)-[2-(1-adamantyl)-1-methylpyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]-N,N-dimethylaniline;trifluoromethanesulfonate
SMILESCN(C)c1ccc(/C=c2/c3ccccc3n3c2cc(C24CC5CC(CC(C5)C2)C4)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H34N3.CHF3O3S/c1-31(2)24-10-8-20(9-11-24)15-26-25-6-4-5-7-27(25)33-28(26)16-29(32(33)3)30-17-21-12-22(18-30)14-23(13-21)19-30;2-1(3,4)8(5,6)7/h4-11,15-16,21-23H,12-14,17-19H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeySRUWEDXOSIBNLM-UHFFFAOYSA-M
MW585.69 g/mol
LogP5.05
Rot. Bonds3

About 4-[(Z)-[2-(1-adamantyl)-1-methylpyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]-N,N-dimethylaniline;trifluoromethanesulfonate

4-[(Z)-[2-(1-adamantyl)-1-methylpyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]-N,N-dimethylaniline;trifluoromethanesulfonate (PubChem CID 5470315) has the molecular formula C31H34F3N3O3S and a molecular weight of 585.69 g/mol. Its IUPAC name is 4-[(Z)-[2-(1-adamantyl)-1-methylpyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]-N,N-dimethylaniline;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-[(Z)-[2-(1-adamantyl)-1-methylpyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]-N,N-dimethylaniline;trifluoromethanesulfonate
PubChem CID5470315
Molecular FormulaC31H34F3N3O3S
Molecular Weight585.69 g/mol
Exact Mass585.23
IUPAC Name4-[(Z)-[2-(1-adamantyl)-1-methylpyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]-N,N-dimethylaniline;trifluoromethanesulfonate
SMILESCN(C)c1ccc(/C=c2/c3ccccc3n3c2cc(C24CC5CC(CC(C5)C2)C4)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H34N3.CHF3O3S/c1-31(2)24-10-8-20(9-11-24)15-26-25-6-4-5-7-27(25)33-28(26)16-29(32(33)3)30-17-21-12-22(18-30)14-23(13-21)19-30;2-1(3,4)8(5,6)7/h4-11,15-16,21-23H,12-14,17-19H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeySRUWEDXOSIBNLM-UHFFFAOYSA-M
XLogP5.05
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.69
LogP ≤ 55.05
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 4-[(Z)-[2-(1-adamantyl)-1-methylpyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]-N,N-dimethylaniline;trifluoromethanesulfonate?
The IUPAC name of 4-[(Z)-[2-(1-adamantyl)-1-methylpyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]-N,N-dimethylaniline;trifluoromethanesulfonate (CID 5470315) is 4-[(Z)-[2-(1-adamantyl)-1-methylpyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]-N,N-dimethylaniline;trifluoromethanesulfonate.
What is the SMILES notation for 4-[(Z)-[2-(1-adamantyl)-1-methylpyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]-N,N-dimethylaniline;trifluoromethanesulfonate?
The canonical SMILES for 4-[(Z)-[2-(1-adamantyl)-1-methylpyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]-N,N-dimethylaniline;trifluoromethanesulfonate is CN(C)c1ccc(/C=c2/c3ccccc3n3c2cc(C24CC5CC(CC(C5)C2)C4)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-[(Z)-[2-(1-adamantyl)-1-methylpyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]-N,N-dimethylaniline;trifluoromethanesulfonate?
The InChIKey is SRUWEDXOSIBNLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H34N3.CHF3O3S/c1-31(2)24-10-8-20(9-11-24)15-26-25-6-4-5-7-27(25)33-28(26)16-29(32(33)3)30-17-21-12-22(18-30)14-23(13-21)19-30;2-1(3,4)8(5,6)7/h4-11,15-16,21-23H,12-14,17-19H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 4-[(Z)-[2-(1-adamantyl)-1-methylpyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]-N,N-dimethylaniline;trifluoromethanesulfonate?
4-[(Z)-[2-(1-adamantyl)-1-methylpyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]-N,N-dimethylaniline;trifluoromethanesulfonate has a molecular weight of 585.69 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-(1-adamantyl)-1-methylpyrazolo[1,5-a]indol-1-ium-4-ylidene]methyl]-N,N-dimethylaniline;trifluoromethanesulfonate is sourced from PubChem (CID 5470315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).