3-(4-cyclopropylsulfonylpiperazin-1-ium-1-ylidene)-7-(4-cyclopropylsulfonylpiperazin-1-yl)-1,9-diethylphenothiazine iodide

C30H40IN5O4S3 — CID 54588666

IUPAC3-(4-cyclopropylsulfonylpiperazin-1-ium-1-ylidene)-7-(4-cyclopropylsulfonylpiperazin-1-yl)-1,9-diethylphenothiazine iodide
SMILESCCc1cc(=[N+]2CCN(S(=O)(=O)C3CC3)CC2)cc2sc3cc(N4CCN(S(=O)(=O)C5CC5)CC4)cc(CC)c3nc1-2.[I-]
InChIInChI=1S/C30H40N5O4S3.HI/c1-3-21-17-23(32-9-13-34(14-10-32)41(36,37)25-5-6-25)19-27-29(21)31-30-22(4-2)18-24(20-28(30)40-27)33-11-15-35(16-12-33)42(38,39)26-7-8-26;/h17-20,25-26H,3-16H2,1-2H3;1H/q+1;/p-1
InChIKeyUWUKKYJDSYBWEY-UHFFFAOYSA-M
MW757.79 g/mol
LogP-0.28
Rot. Bonds7

About 3-(4-cyclopropylsulfonylpiperazin-1-ium-1-ylidene)-7-(4-cyclopropylsulfonylpiperazin-1-yl)-1,9-diethylphenothiazine iodide

3-(4-cyclopropylsulfonylpiperazin-1-ium-1-ylidene)-7-(4-cyclopropylsulfonylpiperazin-1-yl)-1,9-diethylphenothiazine iodide (PubChem CID 54588666) has the molecular formula C30H40IN5O4S3 and a molecular weight of 757.79 g/mol. Its IUPAC name is 3-(4-cyclopropylsulfonylpiperazin-1-ium-1-ylidene)-7-(4-cyclopropylsulfonylpiperazin-1-yl)-1,9-diethylphenothiazine iodide.

Molecular Properties

Compound Name3-(4-cyclopropylsulfonylpiperazin-1-ium-1-ylidene)-7-(4-cyclopropylsulfonylpiperazin-1-yl)-1,9-diethylphenothiazine iodide
PubChem CID54588666
Molecular FormulaC30H40IN5O4S3
Molecular Weight757.79 g/mol
Exact Mass757.13
IUPAC Name3-(4-cyclopropylsulfonylpiperazin-1-ium-1-ylidene)-7-(4-cyclopropylsulfonylpiperazin-1-yl)-1,9-diethylphenothiazine iodide
SMILESCCc1cc(=[N+]2CCN(S(=O)(=O)C3CC3)CC2)cc2sc3cc(N4CCN(S(=O)(=O)C5CC5)CC4)cc(CC)c3nc1-2.[I-]
InChIInChI=1S/C30H40N5O4S3.HI/c1-3-21-17-23(32-9-13-34(14-10-32)41(36,37)25-5-6-25)19-27-29(21)31-30-22(4-2)18-24(20-28(30)40-27)33-11-15-35(16-12-33)42(38,39)26-7-8-26;/h17-20,25-26H,3-16H2,1-2H3;1H/q+1;/p-1
InChIKeyUWUKKYJDSYBWEY-UHFFFAOYSA-M
XLogP-0.28
TPSA93.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.79
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-(4-cyclopropylsulfonylpiperazin-1-ium-1-ylidene)-7-(4-cyclopropylsulfonylpiperazin-1-yl)-1,9-diethylphenothiazine iodide?
The IUPAC name of 3-(4-cyclopropylsulfonylpiperazin-1-ium-1-ylidene)-7-(4-cyclopropylsulfonylpiperazin-1-yl)-1,9-diethylphenothiazine iodide (CID 54588666) is 3-(4-cyclopropylsulfonylpiperazin-1-ium-1-ylidene)-7-(4-cyclopropylsulfonylpiperazin-1-yl)-1,9-diethylphenothiazine iodide.
What is the SMILES notation for 3-(4-cyclopropylsulfonylpiperazin-1-ium-1-ylidene)-7-(4-cyclopropylsulfonylpiperazin-1-yl)-1,9-diethylphenothiazine iodide?
The canonical SMILES for 3-(4-cyclopropylsulfonylpiperazin-1-ium-1-ylidene)-7-(4-cyclopropylsulfonylpiperazin-1-yl)-1,9-diethylphenothiazine iodide is CCc1cc(=[N+]2CCN(S(=O)(=O)C3CC3)CC2)cc2sc3cc(N4CCN(S(=O)(=O)C5CC5)CC4)cc(CC)c3nc1-2.[I-].
What is the InChIKey of 3-(4-cyclopropylsulfonylpiperazin-1-ium-1-ylidene)-7-(4-cyclopropylsulfonylpiperazin-1-yl)-1,9-diethylphenothiazine iodide?
The InChIKey is UWUKKYJDSYBWEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H40N5O4S3.HI/c1-3-21-17-23(32-9-13-34(14-10-32)41(36,37)25-5-6-25)19-27-29(21)31-30-22(4-2)18-24(20-28(30)40-27)33-11-15-35(16-12-33)42(38,39)26-7-8-26;/h17-20,25-26H,3-16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(4-cyclopropylsulfonylpiperazin-1-ium-1-ylidene)-7-(4-cyclopropylsulfonylpiperazin-1-yl)-1,9-diethylphenothiazine iodide?
3-(4-cyclopropylsulfonylpiperazin-1-ium-1-ylidene)-7-(4-cyclopropylsulfonylpiperazin-1-yl)-1,9-diethylphenothiazine iodide has a molecular weight of 757.79 g/mol, XLogP of -0.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropylsulfonylpiperazin-1-ium-1-ylidene)-7-(4-cyclopropylsulfonylpiperazin-1-yl)-1,9-diethylphenothiazine iodide is sourced from PubChem (CID 54588666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).