3-(azetidin-1-ium-1-ylidene)-1,9-dimethyl-7-(4-propan-2-ylsulfonylpiperazin-1-yl)phenothiazine

C24H31N4O2S2+ — CID 87411150

IUPAC3-(azetidin-1-ium-1-ylidene)-1,9-dimethyl-7-(4-propan-2-ylsulfonylpiperazin-1-yl)phenothiazine
SMILESCc1cc(=[N+]2CCC2)cc2sc3cc(N4CCN(S(=O)(=O)C(C)C)CC4)cc(C)c3nc1-2
InChIInChI=1S/C24H31N4O2S2/c1-16(2)32(29,30)28-10-8-27(9-11-28)20-13-18(4)24-22(15-20)31-21-14-19(26-6-5-7-26)12-17(3)23(21)25-24/h12-16H,5-11H2,1-4H3/q+1
InChIKeyKKRTZILFGJRBEW-UHFFFAOYSA-N
MW471.67 g/mol
LogP3.05
Rot. Bonds3

About 3-(azetidin-1-ium-1-ylidene)-1,9-dimethyl-7-(4-propan-2-ylsulfonylpiperazin-1-yl)phenothiazine

3-(azetidin-1-ium-1-ylidene)-1,9-dimethyl-7-(4-propan-2-ylsulfonylpiperazin-1-yl)phenothiazine (PubChem CID 87411150) has the molecular formula C24H31N4O2S2+ and a molecular weight of 471.67 g/mol. Its IUPAC name is 3-(azetidin-1-ium-1-ylidene)-1,9-dimethyl-7-(4-propan-2-ylsulfonylpiperazin-1-yl)phenothiazine.

Molecular Properties

Compound Name3-(azetidin-1-ium-1-ylidene)-1,9-dimethyl-7-(4-propan-2-ylsulfonylpiperazin-1-yl)phenothiazine
PubChem CID87411150
Molecular FormulaC24H31N4O2S2+
Molecular Weight471.67 g/mol
Exact Mass471.19
IUPAC Name3-(azetidin-1-ium-1-ylidene)-1,9-dimethyl-7-(4-propan-2-ylsulfonylpiperazin-1-yl)phenothiazine
SMILESCc1cc(=[N+]2CCC2)cc2sc3cc(N4CCN(S(=O)(=O)C(C)C)CC4)cc(C)c3nc1-2
InChIInChI=1S/C24H31N4O2S2/c1-16(2)32(29,30)28-10-8-27(9-11-28)20-13-18(4)24-22(15-20)31-21-14-19(26-6-5-7-26)12-17(3)23(21)25-24/h12-16H,5-11H2,1-4H3/q+1
InChIKeyKKRTZILFGJRBEW-UHFFFAOYSA-N
XLogP3.05
TPSA56.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(azetidin-1-ium-1-ylidene)-1,9-dimethyl-7-(4-propan-2-ylsulfonylpiperazin-1-yl)phenothiazine?
The IUPAC name of 3-(azetidin-1-ium-1-ylidene)-1,9-dimethyl-7-(4-propan-2-ylsulfonylpiperazin-1-yl)phenothiazine (CID 87411150) is 3-(azetidin-1-ium-1-ylidene)-1,9-dimethyl-7-(4-propan-2-ylsulfonylpiperazin-1-yl)phenothiazine.
What is the SMILES notation for 3-(azetidin-1-ium-1-ylidene)-1,9-dimethyl-7-(4-propan-2-ylsulfonylpiperazin-1-yl)phenothiazine?
The canonical SMILES for 3-(azetidin-1-ium-1-ylidene)-1,9-dimethyl-7-(4-propan-2-ylsulfonylpiperazin-1-yl)phenothiazine is Cc1cc(=[N+]2CCC2)cc2sc3cc(N4CCN(S(=O)(=O)C(C)C)CC4)cc(C)c3nc1-2.
What is the InChIKey of 3-(azetidin-1-ium-1-ylidene)-1,9-dimethyl-7-(4-propan-2-ylsulfonylpiperazin-1-yl)phenothiazine?
The InChIKey is KKRTZILFGJRBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N4O2S2/c1-16(2)32(29,30)28-10-8-27(9-11-28)20-13-18(4)24-22(15-20)31-21-14-19(26-6-5-7-26)12-17(3)23(21)25-24/h12-16H,5-11H2,1-4H3/q+1.
What are the key properties of 3-(azetidin-1-ium-1-ylidene)-1,9-dimethyl-7-(4-propan-2-ylsulfonylpiperazin-1-yl)phenothiazine?
3-(azetidin-1-ium-1-ylidene)-1,9-dimethyl-7-(4-propan-2-ylsulfonylpiperazin-1-yl)phenothiazine has a molecular weight of 471.67 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-1-ium-1-ylidene)-1,9-dimethyl-7-(4-propan-2-ylsulfonylpiperazin-1-yl)phenothiazine is sourced from PubChem (CID 87411150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).