7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-ium-1-ylidenephenothiazine iodide

C26H33IN4O2S2 — CID 54588533

IUPAC7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-ium-1-ylidenephenothiazine iodide
SMILESCCc1cc(=[N+]2CCCC2)cc2sc3cc(N4CCN(S(=O)(=O)C5CC5)CC4)cc(C)c3nc1-2.[I-]
InChIInChI=1S/C26H33N4O2S2.HI/c1-3-19-15-21(28-8-4-5-9-28)17-24-26(19)27-25-18(2)14-20(16-23(25)33-24)29-10-12-30(13-11-29)34(31,32)22-6-7-22;/h14-17,22H,3-13H2,1-2H3;1H/q+1;/p-1
InChIKeyDLOLOYAVNJGQTN-UHFFFAOYSA-M
MW624.61 g/mol
LogP0.46
Rot. Bonds4

About 7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-ium-1-ylidenephenothiazine iodide

7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-ium-1-ylidenephenothiazine iodide (PubChem CID 54588533) has the molecular formula C26H33IN4O2S2 and a molecular weight of 624.61 g/mol. Its IUPAC name is 7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-ium-1-ylidenephenothiazine iodide.

Molecular Properties

Compound Name7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-ium-1-ylidenephenothiazine iodide
PubChem CID54588533
Molecular FormulaC26H33IN4O2S2
Molecular Weight624.61 g/mol
Exact Mass624.11
IUPAC Name7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-ium-1-ylidenephenothiazine iodide
SMILESCCc1cc(=[N+]2CCCC2)cc2sc3cc(N4CCN(S(=O)(=O)C5CC5)CC4)cc(C)c3nc1-2.[I-]
InChIInChI=1S/C26H33N4O2S2.HI/c1-3-19-15-21(28-8-4-5-9-28)17-24-26(19)27-25-18(2)14-20(16-23(25)33-24)29-10-12-30(13-11-29)34(31,32)22-6-7-22;/h14-17,22H,3-13H2,1-2H3;1H/q+1;/p-1
InChIKeyDLOLOYAVNJGQTN-UHFFFAOYSA-M
XLogP0.46
TPSA56.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.61
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-ium-1-ylidenephenothiazine iodide?
The IUPAC name of 7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-ium-1-ylidenephenothiazine iodide (CID 54588533) is 7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-ium-1-ylidenephenothiazine iodide.
What is the SMILES notation for 7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-ium-1-ylidenephenothiazine iodide?
The canonical SMILES for 7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-ium-1-ylidenephenothiazine iodide is CCc1cc(=[N+]2CCCC2)cc2sc3cc(N4CCN(S(=O)(=O)C5CC5)CC4)cc(C)c3nc1-2.[I-].
What is the InChIKey of 7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-ium-1-ylidenephenothiazine iodide?
The InChIKey is DLOLOYAVNJGQTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H33N4O2S2.HI/c1-3-19-15-21(28-8-4-5-9-28)17-24-26(19)27-25-18(2)14-20(16-23(25)33-24)29-10-12-30(13-11-29)34(31,32)22-6-7-22;/h14-17,22H,3-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-ium-1-ylidenephenothiazine iodide?
7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-ium-1-ylidenephenothiazine iodide has a molecular weight of 624.61 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyclopropylsulfonylpiperazin-1-yl)-1-ethyl-9-methyl-3-pyrrolidin-1-ium-1-ylidenephenothiazine iodide is sourced from PubChem (CID 54588533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).