4-[7-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide iodide

C24H32IN5O3S2 — CID 70675742

IUPAC4-[7-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide iodide
SMILESCc1c/c(=[N+]2\C[C@@H](C)O[C@@H](C)C2)cc2sc3cc(N4CCN(S(N)(=O)=O)CC4)cc(C)c3nc1-2.[I-]
InChIInChI=1S/C24H32N5O3S2.HI/c1-15-9-19(27-5-7-29(8-6-27)34(25,30)31)11-21-23(15)26-24-16(2)10-20(12-22(24)33-21)28-13-17(3)32-18(4)14-28;/h9-12,17-18H,5-8,13-14H2,1-4H3,(H2,25,30,31);1H/q+1;/p-1/t17-,18+;
InChIKeyPSYCRAKRBXAUBC-GNXQHMNLSA-M
MW629.59 g/mol
LogP-1.07
Rot. Bonds2

About 4-[7-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide iodide

4-[7-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide iodide (PubChem CID 70675742) has the molecular formula C24H32IN5O3S2 and a molecular weight of 629.59 g/mol. Its IUPAC name is 4-[7-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide iodide.

Molecular Properties

Compound Name4-[7-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide iodide
PubChem CID70675742
Molecular FormulaC24H32IN5O3S2
Molecular Weight629.59 g/mol
Exact Mass629.10
IUPAC Name4-[7-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide iodide
SMILESCc1c/c(=[N+]2\C[C@@H](C)O[C@@H](C)C2)cc2sc3cc(N4CCN(S(N)(=O)=O)CC4)cc(C)c3nc1-2.[I-]
InChIInChI=1S/C24H32N5O3S2.HI/c1-15-9-19(27-5-7-29(8-6-27)34(25,30)31)11-21-23(15)26-24-16(2)10-20(12-22(24)33-21)28-13-17(3)32-18(4)14-28;/h9-12,17-18H,5-8,13-14H2,1-4H3,(H2,25,30,31);1H/q+1;/p-1/t17-,18+;
InChIKeyPSYCRAKRBXAUBC-GNXQHMNLSA-M
XLogP-1.07
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.59
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[7-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide iodide?
The IUPAC name of 4-[7-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide iodide (CID 70675742) is 4-[7-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide iodide.
What is the SMILES notation for 4-[7-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide iodide?
The canonical SMILES for 4-[7-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide iodide is Cc1c/c(=[N+]2\C[C@@H](C)O[C@@H](C)C2)cc2sc3cc(N4CCN(S(N)(=O)=O)CC4)cc(C)c3nc1-2.[I-].
What is the InChIKey of 4-[7-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide iodide?
The InChIKey is PSYCRAKRBXAUBC-GNXQHMNLSA-M. The full InChI is InChI=1S/C24H32N5O3S2.HI/c1-15-9-19(27-5-7-29(8-6-27)34(25,30)31)11-21-23(15)26-24-16(2)10-20(12-22(24)33-21)28-13-17(3)32-18(4)14-28;/h9-12,17-18H,5-8,13-14H2,1-4H3,(H2,25,30,31);1H/q+1;/p-1/t17-,18+;.
What are the key properties of 4-[7-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide iodide?
4-[7-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide iodide has a molecular weight of 629.59 g/mol, XLogP of -1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-ylidene]-1,9-dimethylphenothiazin-3-yl]piperazine-1-sulfonamide iodide is sourced from PubChem (CID 70675742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).