4-[[7-[3-carboxypropyl(methyl)amino]-5-perchloryloxyphenothiazin-3-yl]-methylamino]butanoic acid

C22H26ClN3O8S — CID 172869481

IUPAC4-[[7-[3-carboxypropyl(methyl)amino]-5-perchloryloxyphenothiazin-3-yl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1ccc2c(c1)S(O[Cl+3]([O-])([O-])[O-])=c1cc(N(C)CCCC(=O)O)ccc1=N2
InChIInChI=1S/C22H26ClN3O8S/c1-25(11-3-5-21(27)28)15-7-9-17-19(13-15)35(34-23(31,32)33)20-14-16(8-10-18(20)24-17)26(2)12-4-6-22(29)30/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeySCRMIRLUFSOMKR-UHFFFAOYSA-N
MW527.98 g/mol
LogP-0.04
Rot. Bonds12

About 4-[[7-[3-carboxypropyl(methyl)amino]-5-perchloryloxyphenothiazin-3-yl]-methylamino]butanoic acid

4-[[7-[3-carboxypropyl(methyl)amino]-5-perchloryloxyphenothiazin-3-yl]-methylamino]butanoic acid (PubChem CID 172869481) has the molecular formula C22H26ClN3O8S and a molecular weight of 527.98 g/mol. Its IUPAC name is 4-[[7-[3-carboxypropyl(methyl)amino]-5-perchloryloxyphenothiazin-3-yl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[7-[3-carboxypropyl(methyl)amino]-5-perchloryloxyphenothiazin-3-yl]-methylamino]butanoic acid
PubChem CID172869481
Molecular FormulaC22H26ClN3O8S
Molecular Weight527.98 g/mol
Exact Mass527.11
IUPAC Name4-[[7-[3-carboxypropyl(methyl)amino]-5-perchloryloxyphenothiazin-3-yl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)c1ccc2c(c1)S(O[Cl+3]([O-])([O-])[O-])=c1cc(N(C)CCCC(=O)O)ccc1=N2
InChIInChI=1S/C22H26ClN3O8S/c1-25(11-3-5-21(27)28)15-7-9-17-19(13-15)35(34-23(31,32)33)20-14-16(8-10-18(20)24-17)26(2)12-4-6-22(29)30/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeySCRMIRLUFSOMKR-UHFFFAOYSA-N
XLogP-0.04
TPSA171.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.98
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[3-carboxypropyl(methyl)amino]-5-perchloryloxyphenothiazin-3-yl]-methylamino]butanoic acid?
The IUPAC name of 4-[[7-[3-carboxypropyl(methyl)amino]-5-perchloryloxyphenothiazin-3-yl]-methylamino]butanoic acid (CID 172869481) is 4-[[7-[3-carboxypropyl(methyl)amino]-5-perchloryloxyphenothiazin-3-yl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[7-[3-carboxypropyl(methyl)amino]-5-perchloryloxyphenothiazin-3-yl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[7-[3-carboxypropyl(methyl)amino]-5-perchloryloxyphenothiazin-3-yl]-methylamino]butanoic acid is CN(CCCC(=O)O)c1ccc2c(c1)S(O[Cl+3]([O-])([O-])[O-])=c1cc(N(C)CCCC(=O)O)ccc1=N2.
What is the InChIKey of 4-[[7-[3-carboxypropyl(methyl)amino]-5-perchloryloxyphenothiazin-3-yl]-methylamino]butanoic acid?
The InChIKey is SCRMIRLUFSOMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O8S/c1-25(11-3-5-21(27)28)15-7-9-17-19(13-15)35(34-23(31,32)33)20-14-16(8-10-18(20)24-17)26(2)12-4-6-22(29)30/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 4-[[7-[3-carboxypropyl(methyl)amino]-5-perchloryloxyphenothiazin-3-yl]-methylamino]butanoic acid?
4-[[7-[3-carboxypropyl(methyl)amino]-5-perchloryloxyphenothiazin-3-yl]-methylamino]butanoic acid has a molecular weight of 527.98 g/mol, XLogP of -0.04, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[3-carboxypropyl(methyl)amino]-5-perchloryloxyphenothiazin-3-yl]-methylamino]butanoic acid is sourced from PubChem (CID 172869481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).