4-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperazin-4-ium-1-sulfonamide

C24H32N5O3S2+ — CID 86672731

IUPAC4-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperazin-4-ium-1-sulfonamide
SMILESCCc1cc(=[N+]2CCN(S(N)(=O)=O)CC2)cc2sc3cc(N4CCOCC4)cc(CC)c3nc1-2
InChIInChI=1S/C24H32N5O3S2/c1-3-17-13-19(27-5-7-29(8-6-27)34(25,30)31)15-21-23(17)26-24-18(4-2)14-20(16-22(24)33-21)28-9-11-32-12-10-28/h13-16H,3-12H2,1-2H3,(H2,25,30,31)/q+1
InChIKeyMGAFFJDXXRASDX-UHFFFAOYSA-N
MW502.69 g/mol
LogP1.65
Rot. Bonds4

About 4-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperazin-4-ium-1-sulfonamide

4-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperazin-4-ium-1-sulfonamide (PubChem CID 86672731) has the molecular formula C24H32N5O3S2+ and a molecular weight of 502.69 g/mol. Its IUPAC name is 4-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperazin-4-ium-1-sulfonamide.

Molecular Properties

Compound Name4-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperazin-4-ium-1-sulfonamide
PubChem CID86672731
Molecular FormulaC24H32N5O3S2+
Molecular Weight502.69 g/mol
Exact Mass502.19
IUPAC Name4-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperazin-4-ium-1-sulfonamide
SMILESCCc1cc(=[N+]2CCN(S(N)(=O)=O)CC2)cc2sc3cc(N4CCOCC4)cc(CC)c3nc1-2
InChIInChI=1S/C24H32N5O3S2/c1-3-17-13-19(27-5-7-29(8-6-27)34(25,30)31)15-21-23(17)26-24-18(4-2)14-20(16-22(24)33-21)28-9-11-32-12-10-28/h13-16H,3-12H2,1-2H3,(H2,25,30,31)/q+1
InChIKeyMGAFFJDXXRASDX-UHFFFAOYSA-N
XLogP1.65
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.69
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperazin-4-ium-1-sulfonamide?
The IUPAC name of 4-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperazin-4-ium-1-sulfonamide (CID 86672731) is 4-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperazin-4-ium-1-sulfonamide.
What is the SMILES notation for 4-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperazin-4-ium-1-sulfonamide?
The canonical SMILES for 4-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperazin-4-ium-1-sulfonamide is CCc1cc(=[N+]2CCN(S(N)(=O)=O)CC2)cc2sc3cc(N4CCOCC4)cc(CC)c3nc1-2.
What is the InChIKey of 4-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperazin-4-ium-1-sulfonamide?
The InChIKey is MGAFFJDXXRASDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N5O3S2/c1-3-17-13-19(27-5-7-29(8-6-27)34(25,30)31)15-21-23(17)26-24-18(4-2)14-20(16-22(24)33-21)28-9-11-32-12-10-28/h13-16H,3-12H2,1-2H3,(H2,25,30,31)/q+1.
What are the key properties of 4-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperazin-4-ium-1-sulfonamide?
4-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperazin-4-ium-1-sulfonamide has a molecular weight of 502.69 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperazin-4-ium-1-sulfonamide is sourced from PubChem (CID 86672731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).