4-[7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-ylidene)-1,9-diethylphenothiazin-3-yl]morpholine iodide

C29H38IN3OS — CID 89077245

IUPAC4-[7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-ylidene)-1,9-diethylphenothiazin-3-yl]morpholine iodide
SMILESCCc1c/c(=[N+]2\CCC3CCCCC3C2)cc2sc3cc(N4CCOCC4)cc(CC)c3nc1-2.[I-]
InChIInChI=1S/C29H38N3OS.HI/c1-3-20-15-24(31-11-13-33-14-12-31)17-26-28(20)30-29-21(4-2)16-25(18-27(29)34-26)32-10-9-22-7-5-6-8-23(22)19-32;/h15-18,22-23H,3-14,19H2,1-2H3;1H/q+1;/p-1
InChIKeySMTDRZHQWHPKRH-UHFFFAOYSA-M
MW603.61 g/mol
LogP2.35
Rot. Bonds3

About 4-[7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-ylidene)-1,9-diethylphenothiazin-3-yl]morpholine iodide

4-[7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-ylidene)-1,9-diethylphenothiazin-3-yl]morpholine iodide (PubChem CID 89077245) has the molecular formula C29H38IN3OS and a molecular weight of 603.61 g/mol. Its IUPAC name is 4-[7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-ylidene)-1,9-diethylphenothiazin-3-yl]morpholine iodide.

Molecular Properties

Compound Name4-[7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-ylidene)-1,9-diethylphenothiazin-3-yl]morpholine iodide
PubChem CID89077245
Molecular FormulaC29H38IN3OS
Molecular Weight603.61 g/mol
Exact Mass603.18
IUPAC Name4-[7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-ylidene)-1,9-diethylphenothiazin-3-yl]morpholine iodide
SMILESCCc1c/c(=[N+]2\CCC3CCCCC3C2)cc2sc3cc(N4CCOCC4)cc(CC)c3nc1-2.[I-]
InChIInChI=1S/C29H38N3OS.HI/c1-3-20-15-24(31-11-13-33-14-12-31)17-26-28(20)30-29-21(4-2)16-25(18-27(29)34-26)32-10-9-22-7-5-6-8-23(22)19-32;/h15-18,22-23H,3-14,19H2,1-2H3;1H/q+1;/p-1
InChIKeySMTDRZHQWHPKRH-UHFFFAOYSA-M
XLogP2.35
TPSA28.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.61
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-ylidene)-1,9-diethylphenothiazin-3-yl]morpholine iodide?
The IUPAC name of 4-[7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-ylidene)-1,9-diethylphenothiazin-3-yl]morpholine iodide (CID 89077245) is 4-[7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-ylidene)-1,9-diethylphenothiazin-3-yl]morpholine iodide.
What is the SMILES notation for 4-[7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-ylidene)-1,9-diethylphenothiazin-3-yl]morpholine iodide?
The canonical SMILES for 4-[7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-ylidene)-1,9-diethylphenothiazin-3-yl]morpholine iodide is CCc1c/c(=[N+]2\CCC3CCCCC3C2)cc2sc3cc(N4CCOCC4)cc(CC)c3nc1-2.[I-].
What is the InChIKey of 4-[7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-ylidene)-1,9-diethylphenothiazin-3-yl]morpholine iodide?
The InChIKey is SMTDRZHQWHPKRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H38N3OS.HI/c1-3-20-15-24(31-11-13-33-14-12-31)17-26-28(20)30-29-21(4-2)16-25(18-27(29)34-26)32-10-9-22-7-5-6-8-23(22)19-32;/h15-18,22-23H,3-14,19H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-[7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-ylidene)-1,9-diethylphenothiazin-3-yl]morpholine iodide?
4-[7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-ylidene)-1,9-diethylphenothiazin-3-yl]morpholine iodide has a molecular weight of 603.61 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-ylidene)-1,9-diethylphenothiazin-3-yl]morpholine iodide is sourced from PubChem (CID 89077245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).