3-benzo[c]phenothiazin-7-ylpropyl(trimethyl)azanium

C22H25N2S+ — CID 5275454

IUPAC3-benzo[c]phenothiazin-7-ylpropyl(trimethyl)azanium
SMILESC[N+](C)(C)CCCN1c2ccccc2Sc2c1ccc1ccccc21
InChIInChI=1S/C22H25N2S/c1-24(2,3)16-8-15-23-19-11-6-7-12-21(19)25-22-18-10-5-4-9-17(18)13-14-20(22)23/h4-7,9-14H,8,15-16H2,1-3H3/q+1
InChIKeyWUJIUSKTUBRXKG-UHFFFAOYSA-N
MW349.52 g/mol
LogP5.54
Rot. Bonds4

About 3-benzo[c]phenothiazin-7-ylpropyl(trimethyl)azanium

3-benzo[c]phenothiazin-7-ylpropyl(trimethyl)azanium (PubChem CID 5275454) has the molecular formula C22H25N2S+ and a molecular weight of 349.52 g/mol. Its IUPAC name is 3-benzo[c]phenothiazin-7-ylpropyl(trimethyl)azanium.

Molecular Properties

Compound Name3-benzo[c]phenothiazin-7-ylpropyl(trimethyl)azanium
PubChem CID5275454
Molecular FormulaC22H25N2S+
Molecular Weight349.52 g/mol
Exact Mass349.17
IUPAC Name3-benzo[c]phenothiazin-7-ylpropyl(trimethyl)azanium
SMILESC[N+](C)(C)CCCN1c2ccccc2Sc2c1ccc1ccccc21
InChIInChI=1S/C22H25N2S/c1-24(2,3)16-8-15-23-19-11-6-7-12-21(19)25-22-18-10-5-4-9-17(18)13-14-20(22)23/h4-7,9-14H,8,15-16H2,1-3H3/q+1
InChIKeyWUJIUSKTUBRXKG-UHFFFAOYSA-N
XLogP5.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzo[c]phenothiazin-7-ylpropyl(trimethyl)azanium?
The IUPAC name of 3-benzo[c]phenothiazin-7-ylpropyl(trimethyl)azanium (CID 5275454) is 3-benzo[c]phenothiazin-7-ylpropyl(trimethyl)azanium.
What is the SMILES notation for 3-benzo[c]phenothiazin-7-ylpropyl(trimethyl)azanium?
The canonical SMILES for 3-benzo[c]phenothiazin-7-ylpropyl(trimethyl)azanium is C[N+](C)(C)CCCN1c2ccccc2Sc2c1ccc1ccccc21.
What is the InChIKey of 3-benzo[c]phenothiazin-7-ylpropyl(trimethyl)azanium?
The InChIKey is WUJIUSKTUBRXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N2S/c1-24(2,3)16-8-15-23-19-11-6-7-12-21(19)25-22-18-10-5-4-9-17(18)13-14-20(22)23/h4-7,9-14H,8,15-16H2,1-3H3/q+1.
What are the key properties of 3-benzo[c]phenothiazin-7-ylpropyl(trimethyl)azanium?
3-benzo[c]phenothiazin-7-ylpropyl(trimethyl)azanium has a molecular weight of 349.52 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzo[c]phenothiazin-7-ylpropyl(trimethyl)azanium is sourced from PubChem (CID 5275454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).