2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid

C25H31F3N2O6S — CID 67645893

IUPAC2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1c2ccc(OC)c(CN)c2Sc2c1ccc(OC)c2CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N2O4S.C2HF3O2/c1-4-5-6-7-12-25-17-8-10-19(28-2)15(13-21(26)27)22(17)30-23-16(14-24)20(29-3)11-9-18(23)25;3-2(4,5)1(6)7/h8-11H,4-7,12-14,24H2,1-3H3,(H,26,27);(H,6,7)
InChIKeyPVCKEIDFNNLAQJ-UHFFFAOYSA-N
MW544.59 g/mol
LogP5.61
Rot. Bonds10

About 2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 67645893) has the molecular formula C25H31F3N2O6S and a molecular weight of 544.59 g/mol. Its IUPAC name is 2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID67645893
Molecular FormulaC25H31F3N2O6S
Molecular Weight544.59 g/mol
Exact Mass544.19
IUPAC Name2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1c2ccc(OC)c(CN)c2Sc2c1ccc(OC)c2CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N2O4S.C2HF3O2/c1-4-5-6-7-12-25-17-8-10-19(28-2)15(13-21(26)27)22(17)30-23-16(14-24)20(29-3)11-9-18(23)25;3-2(4,5)1(6)7/h8-11H,4-7,12-14,24H2,1-3H3,(H,26,27);(H,6,7)
InChIKeyPVCKEIDFNNLAQJ-UHFFFAOYSA-N
XLogP5.61
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.59
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 67645893) is 2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is CCCCCCN1c2ccc(OC)c(CN)c2Sc2c1ccc(OC)c2CC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PVCKEIDFNNLAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S.C2HF3O2/c1-4-5-6-7-12-25-17-8-10-19(28-2)15(13-21(26)27)22(17)30-23-16(14-24)20(29-3)11-9-18(23)25;3-2(4,5)1(6)7/h8-11H,4-7,12-14,24H2,1-3H3,(H,26,27);(H,6,7).
What are the key properties of 2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 544.59 g/mol, XLogP of 5.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67645893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).