[4,7-bis(dimethylamino)-2-propylphenothiazin-3-ylidene]-dimethylazanium

C21H29N4S+ — CID 140847497

IUPAC[4,7-bis(dimethylamino)-2-propylphenothiazin-3-ylidene]-dimethylazanium
SMILESCCCc1cc2nc3ccc(N(C)C)cc3sc-2c(N(C)C)c1=[N+](C)C
InChIInChI=1S/C21H29N4S/c1-8-9-14-12-17-21(20(25(6)7)19(14)24(4)5)26-18-13-15(23(2)3)10-11-16(18)22-17/h10-13H,8-9H2,1-7H3/q+1
InChIKeyJKBKNTTZUOOTOJ-UHFFFAOYSA-N
MW369.56 g/mol
LogP3.52
Rot. Bonds4

About [4,7-bis(dimethylamino)-2-propylphenothiazin-3-ylidene]-dimethylazanium

[4,7-bis(dimethylamino)-2-propylphenothiazin-3-ylidene]-dimethylazanium (PubChem CID 140847497) has the molecular formula C21H29N4S+ and a molecular weight of 369.56 g/mol. Its IUPAC name is [4,7-bis(dimethylamino)-2-propylphenothiazin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4,7-bis(dimethylamino)-2-propylphenothiazin-3-ylidene]-dimethylazanium
PubChem CID140847497
Molecular FormulaC21H29N4S+
Molecular Weight369.56 g/mol
Exact Mass369.21
IUPAC Name[4,7-bis(dimethylamino)-2-propylphenothiazin-3-ylidene]-dimethylazanium
SMILESCCCc1cc2nc3ccc(N(C)C)cc3sc-2c(N(C)C)c1=[N+](C)C
InChIInChI=1S/C21H29N4S/c1-8-9-14-12-17-21(20(25(6)7)19(14)24(4)5)26-18-13-15(23(2)3)10-11-16(18)22-17/h10-13H,8-9H2,1-7H3/q+1
InChIKeyJKBKNTTZUOOTOJ-UHFFFAOYSA-N
XLogP3.52
TPSA22.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [4,7-bis(dimethylamino)-2-propylphenothiazin-3-ylidene]-dimethylazanium?
The IUPAC name of [4,7-bis(dimethylamino)-2-propylphenothiazin-3-ylidene]-dimethylazanium (CID 140847497) is [4,7-bis(dimethylamino)-2-propylphenothiazin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [4,7-bis(dimethylamino)-2-propylphenothiazin-3-ylidene]-dimethylazanium?
The canonical SMILES for [4,7-bis(dimethylamino)-2-propylphenothiazin-3-ylidene]-dimethylazanium is CCCc1cc2nc3ccc(N(C)C)cc3sc-2c(N(C)C)c1=[N+](C)C.
What is the InChIKey of [4,7-bis(dimethylamino)-2-propylphenothiazin-3-ylidene]-dimethylazanium?
The InChIKey is JKBKNTTZUOOTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N4S/c1-8-9-14-12-17-21(20(25(6)7)19(14)24(4)5)26-18-13-15(23(2)3)10-11-16(18)22-17/h10-13H,8-9H2,1-7H3/q+1.
What are the key properties of [4,7-bis(dimethylamino)-2-propylphenothiazin-3-ylidene]-dimethylazanium?
[4,7-bis(dimethylamino)-2-propylphenothiazin-3-ylidene]-dimethylazanium has a molecular weight of 369.56 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,7-bis(dimethylamino)-2-propylphenothiazin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 140847497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).