1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-carbonitrile

C26H31N4OS+ — CID 89077260

IUPAC1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-carbonitrile
SMILESCCc1cc(=[N+]2CCC(C#N)CC2)cc2sc3cc(N4CCOCC4)cc(CC)c3nc1-2
InChIInChI=1S/C26H31N4OS/c1-3-19-13-21(29-7-5-18(17-27)6-8-29)15-23-25(19)28-26-20(4-2)14-22(16-24(26)32-23)30-9-11-31-12-10-30/h13-16,18H,3-12H2,1-2H3/q+1
InChIKeyDVCKQMVWMBWIGZ-UHFFFAOYSA-N
MW447.63 g/mol
LogP4.07
Rot. Bonds3

About 1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-carbonitrile

1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-carbonitrile (PubChem CID 89077260) has the molecular formula C26H31N4OS+ and a molecular weight of 447.63 g/mol. Its IUPAC name is 1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-carbonitrile.

Molecular Properties

Compound Name1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-carbonitrile
PubChem CID89077260
Molecular FormulaC26H31N4OS+
Molecular Weight447.63 g/mol
Exact Mass447.22
IUPAC Name1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-carbonitrile
SMILESCCc1cc(=[N+]2CCC(C#N)CC2)cc2sc3cc(N4CCOCC4)cc(CC)c3nc1-2
InChIInChI=1S/C26H31N4OS/c1-3-19-13-21(29-7-5-18(17-27)6-8-29)15-23-25(19)28-26-20(4-2)14-22(16-24(26)32-23)30-9-11-31-12-10-30/h13-16,18H,3-12H2,1-2H3/q+1
InChIKeyDVCKQMVWMBWIGZ-UHFFFAOYSA-N
XLogP4.07
TPSA52.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 54.07
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 1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-carbonitrile?
The IUPAC name of 1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-carbonitrile (CID 89077260) is 1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-carbonitrile.
What is the SMILES notation for 1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-carbonitrile?
The canonical SMILES for 1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-carbonitrile is CCc1cc(=[N+]2CCC(C#N)CC2)cc2sc3cc(N4CCOCC4)cc(CC)c3nc1-2.
What is the InChIKey of 1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-carbonitrile?
The InChIKey is DVCKQMVWMBWIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N4OS/c1-3-19-13-21(29-7-5-18(17-27)6-8-29)15-23-25(19)28-26-20(4-2)14-22(16-24(26)32-23)30-9-11-31-12-10-30/h13-16,18H,3-12H2,1-2H3/q+1.
What are the key properties of 1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-carbonitrile?
1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-carbonitrile has a molecular weight of 447.63 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,9-diethyl-7-morpholin-4-ylphenothiazin-3-ylidene)piperidin-1-ium-4-carbonitrile is sourced from PubChem (CID 89077260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).