4-(1-methyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-yl)morpholine

C21H24N3O2S+ — CID 89077350

IUPAC4-(1-methyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-yl)morpholine
SMILESCc1cc(N2CCOCC2)cc2sc3cc(=[N+]4CCOCC4)ccc-3nc12
InChIInChI=1S/C21H24N3O2S/c1-15-12-17(24-6-10-26-11-7-24)14-20-21(15)22-18-3-2-16(13-19(18)27-20)23-4-8-25-9-5-23/h2-3,12-14H,4-11H2,1H3/q+1
InChIKeyDSSOADQFLYZVEP-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.35
Rot. Bonds1

About 4-(1-methyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-yl)morpholine

4-(1-methyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-yl)morpholine (PubChem CID 89077350) has the molecular formula C21H24N3O2S+ and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-(1-methyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-yl)morpholine.

Molecular Properties

Compound Name4-(1-methyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-yl)morpholine
PubChem CID89077350
Molecular FormulaC21H24N3O2S+
Molecular Weight382.51 g/mol
Exact Mass382.16
IUPAC Name4-(1-methyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-yl)morpholine
SMILESCc1cc(N2CCOCC2)cc2sc3cc(=[N+]4CCOCC4)ccc-3nc12
InChIInChI=1S/C21H24N3O2S/c1-15-12-17(24-6-10-26-11-7-24)14-20-21(15)22-18-3-2-16(13-19(18)27-20)23-4-8-25-9-5-23/h2-3,12-14H,4-11H2,1H3/q+1
InChIKeyDSSOADQFLYZVEP-UHFFFAOYSA-N
XLogP2.35
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.35
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 4-(1-methyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-yl)morpholine?
The IUPAC name of 4-(1-methyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-yl)morpholine (CID 89077350) is 4-(1-methyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-yl)morpholine.
What is the SMILES notation for 4-(1-methyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-yl)morpholine?
The canonical SMILES for 4-(1-methyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-yl)morpholine is Cc1cc(N2CCOCC2)cc2sc3cc(=[N+]4CCOCC4)ccc-3nc12.
What is the InChIKey of 4-(1-methyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-yl)morpholine?
The InChIKey is DSSOADQFLYZVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N3O2S/c1-15-12-17(24-6-10-26-11-7-24)14-20-21(15)22-18-3-2-16(13-19(18)27-20)23-4-8-25-9-5-23/h2-3,12-14H,4-11H2,1H3/q+1.
What are the key properties of 4-(1-methyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-yl)morpholine?
4-(1-methyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-yl)morpholine has a molecular weight of 382.51 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-yl)morpholine is sourced from PubChem (CID 89077350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).