dibutyl-[7-(diethylamino)-9-methylphenothiazin-3-ylidene]azanium

C25H36N3S+ — CID 3820575

IUPACdibutyl-[7-(diethylamino)-9-methylphenothiazin-3-ylidene]azanium
SMILESCCCC[N+](CCCC)=c1ccc2nc3c(C)cc(N(CC)CC)cc3sc-2c1
InChIInChI=1S/C25H36N3S/c1-6-10-14-28(15-11-7-2)20-12-13-22-23(17-20)29-24-18-21(27(8-3)9-4)16-19(5)25(24)26-22/h12-13,16-18H,6-11,14-15H2,1-5H3/q+1
InChIKeyPSDRMSUHANKGMA-UHFFFAOYSA-N
MW410.65 g/mol
LogP5.93
Rot. Bonds9

About dibutyl-[7-(diethylamino)-9-methylphenothiazin-3-ylidene]azanium

dibutyl-[7-(diethylamino)-9-methylphenothiazin-3-ylidene]azanium (PubChem CID 3820575) has the molecular formula C25H36N3S+ and a molecular weight of 410.65 g/mol. Its IUPAC name is dibutyl-[7-(diethylamino)-9-methylphenothiazin-3-ylidene]azanium.

Molecular Properties

Compound Namedibutyl-[7-(diethylamino)-9-methylphenothiazin-3-ylidene]azanium
PubChem CID3820575
Molecular FormulaC25H36N3S+
Molecular Weight410.65 g/mol
Exact Mass410.26
IUPAC Namedibutyl-[7-(diethylamino)-9-methylphenothiazin-3-ylidene]azanium
SMILESCCCC[N+](CCCC)=c1ccc2nc3c(C)cc(N(CC)CC)cc3sc-2c1
InChIInChI=1S/C25H36N3S/c1-6-10-14-28(15-11-7-2)20-12-13-22-23(17-20)29-24-18-21(27(8-3)9-4)16-19(5)25(24)26-22/h12-13,16-18H,6-11,14-15H2,1-5H3/q+1
InChIKeyPSDRMSUHANKGMA-UHFFFAOYSA-N
XLogP5.93
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 dibutyl-[7-(diethylamino)-9-methylphenothiazin-3-ylidene]azanium?
The IUPAC name of dibutyl-[7-(diethylamino)-9-methylphenothiazin-3-ylidene]azanium (CID 3820575) is dibutyl-[7-(diethylamino)-9-methylphenothiazin-3-ylidene]azanium.
What is the SMILES notation for dibutyl-[7-(diethylamino)-9-methylphenothiazin-3-ylidene]azanium?
The canonical SMILES for dibutyl-[7-(diethylamino)-9-methylphenothiazin-3-ylidene]azanium is CCCC[N+](CCCC)=c1ccc2nc3c(C)cc(N(CC)CC)cc3sc-2c1.
What is the InChIKey of dibutyl-[7-(diethylamino)-9-methylphenothiazin-3-ylidene]azanium?
The InChIKey is PSDRMSUHANKGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N3S/c1-6-10-14-28(15-11-7-2)20-12-13-22-23(17-20)29-24-18-21(27(8-3)9-4)16-19(5)25(24)26-22/h12-13,16-18H,6-11,14-15H2,1-5H3/q+1.
What are the key properties of dibutyl-[7-(diethylamino)-9-methylphenothiazin-3-ylidene]azanium?
dibutyl-[7-(diethylamino)-9-methylphenothiazin-3-ylidene]azanium has a molecular weight of 410.65 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[7-(diethylamino)-9-methylphenothiazin-3-ylidene]azanium is sourced from PubChem (CID 3820575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).