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

C32H37F3N2O6S — CID 67645291

IUPAC2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1c2ccc(OC)c(CN)c2Sc2c1ccc(OC)c2C(Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C30H36N2O4S.C2HF3O2/c1-4-5-6-10-17-32-23-13-15-25(35-2)22(19-31)28(23)37-29-24(32)14-16-26(36-3)27(29)21(30(33)34)18-20-11-8-7-9-12-20;3-2(4,5)1(6)7/h7-9,11-16,21H,4-6,10,17-19,31H2,1-3H3,(H,33,34);(H,6,7)
InChIKeyOBWRIOVVLWAYHK-UHFFFAOYSA-N
MW634.72 g/mol
LogP7.39
Rot. Bonds12

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

2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67645291) has the molecular formula C32H37F3N2O6S and a molecular weight of 634.72 g/mol. Its IUPAC name is 2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID67645291
Molecular FormulaC32H37F3N2O6S
Molecular Weight634.72 g/mol
Exact Mass634.23
IUPAC Name2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCN1c2ccc(OC)c(CN)c2Sc2c1ccc(OC)c2C(Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C30H36N2O4S.C2HF3O2/c1-4-5-6-10-17-32-23-13-15-25(35-2)22(19-31)28(23)37-29-24(32)14-16-26(36-3)27(29)21(30(33)34)18-20-11-8-7-9-12-20;3-2(4,5)1(6)7/h7-9,11-16,21H,4-6,10,17-19,31H2,1-3H3,(H,33,34);(H,6,7)
InChIKeyOBWRIOVVLWAYHK-UHFFFAOYSA-N
XLogP7.39
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (CID 67645291) is 2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is CCCCCCN1c2ccc(OC)c(CN)c2Sc2c1ccc(OC)c2C(Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OBWRIOVVLWAYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4S.C2HF3O2/c1-4-5-6-10-17-32-23-13-15-25(35-2)22(19-31)28(23)37-29-24(32)14-16-26(36-3)27(29)21(30(33)34)18-20-11-8-7-9-12-20;3-2(4,5)1(6)7/h7-9,11-16,21H,4-6,10,17-19,31H2,1-3H3,(H,33,34);(H,6,7).
What are the key properties of 2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
2-[6-(aminomethyl)-10-hexyl-3,7-dimethoxyphenothiazin-4-yl]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 634.72 g/mol, XLogP of 7.39, 12 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]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67645291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).