dimethyl-(2-methyl-3-phenothiazin-10-ylpropyl)-[(4-nitrophenyl)methyl]azanium

C25H28N3O2S+ — CID 16729213

IUPACdimethyl-(2-methyl-3-phenothiazin-10-ylpropyl)-[(4-nitrophenyl)methyl]azanium
SMILESCC(CN1c2ccccc2Sc2ccccc21)C[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H28N3O2S/c1-19(17-28(2,3)18-20-12-14-21(15-13-20)27(29)30)16-26-22-8-4-6-10-24(22)31-25-11-7-5-9-23(25)26/h4-15,19H,16-18H2,1-3H3/q+1
InChIKeyVMNRKOKTIIVNFH-UHFFFAOYSA-N
MW434.59 g/mol
LogP6.11
Rot. Bonds7

About dimethyl-(2-methyl-3-phenothiazin-10-ylpropyl)-[(4-nitrophenyl)methyl]azanium

dimethyl-(2-methyl-3-phenothiazin-10-ylpropyl)-[(4-nitrophenyl)methyl]azanium (PubChem CID 16729213) has the molecular formula C25H28N3O2S+ and a molecular weight of 434.59 g/mol. Its IUPAC name is dimethyl-(2-methyl-3-phenothiazin-10-ylpropyl)-[(4-nitrophenyl)methyl]azanium.

Molecular Properties

Compound Namedimethyl-(2-methyl-3-phenothiazin-10-ylpropyl)-[(4-nitrophenyl)methyl]azanium
PubChem CID16729213
Molecular FormulaC25H28N3O2S+
Molecular Weight434.59 g/mol
Exact Mass434.19
IUPAC Namedimethyl-(2-methyl-3-phenothiazin-10-ylpropyl)-[(4-nitrophenyl)methyl]azanium
SMILESCC(CN1c2ccccc2Sc2ccccc21)C[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H28N3O2S/c1-19(17-28(2,3)18-20-12-14-21(15-13-20)27(29)30)16-26-22-8-4-6-10-24(22)31-25-11-7-5-9-23(25)26/h4-15,19H,16-18H2,1-3H3/q+1
InChIKeyVMNRKOKTIIVNFH-UHFFFAOYSA-N
XLogP6.11
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.59
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-(2-methyl-3-phenothiazin-10-ylpropyl)-[(4-nitrophenyl)methyl]azanium?
The IUPAC name of dimethyl-(2-methyl-3-phenothiazin-10-ylpropyl)-[(4-nitrophenyl)methyl]azanium (CID 16729213) is dimethyl-(2-methyl-3-phenothiazin-10-ylpropyl)-[(4-nitrophenyl)methyl]azanium.
What is the SMILES notation for dimethyl-(2-methyl-3-phenothiazin-10-ylpropyl)-[(4-nitrophenyl)methyl]azanium?
The canonical SMILES for dimethyl-(2-methyl-3-phenothiazin-10-ylpropyl)-[(4-nitrophenyl)methyl]azanium is CC(CN1c2ccccc2Sc2ccccc21)C[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dimethyl-(2-methyl-3-phenothiazin-10-ylpropyl)-[(4-nitrophenyl)methyl]azanium?
The InChIKey is VMNRKOKTIIVNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N3O2S/c1-19(17-28(2,3)18-20-12-14-21(15-13-20)27(29)30)16-26-22-8-4-6-10-24(22)31-25-11-7-5-9-23(25)26/h4-15,19H,16-18H2,1-3H3/q+1.
What are the key properties of dimethyl-(2-methyl-3-phenothiazin-10-ylpropyl)-[(4-nitrophenyl)methyl]azanium?
dimethyl-(2-methyl-3-phenothiazin-10-ylpropyl)-[(4-nitrophenyl)methyl]azanium has a molecular weight of 434.59 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-methyl-3-phenothiazin-10-ylpropyl)-[(4-nitrophenyl)methyl]azanium is sourced from PubChem (CID 16729213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).