(7-amino-8-tert-butylphenothiazin-3-ylidene)-dimethylazanium

C18H22N3S+ — CID 53391324

IUPAC(7-amino-8-tert-butylphenothiazin-3-ylidene)-dimethylazanium
SMILESC[N+](C)=c1ccc2nc3cc(C(C)(C)C)c(N)cc3sc-2c1
InChIInChI=1S/C18H21N3S/c1-18(2,3)12-9-15-17(10-13(12)19)22-16-8-11(21(4)5)6-7-14(16)20-15/h6-10,19H,1-5H3/p+1
InChIKeySLEGXSSCXYGEQQ-UHFFFAOYSA-O
MW312.46 g/mol
LogP3.31
Rot. Bonds

About (7-amino-8-tert-butylphenothiazin-3-ylidene)-dimethylazanium

(7-amino-8-tert-butylphenothiazin-3-ylidene)-dimethylazanium (PubChem CID 53391324) has the molecular formula C18H22N3S+ and a molecular weight of 312.46 g/mol. Its IUPAC name is (7-amino-8-tert-butylphenothiazin-3-ylidene)-dimethylazanium.

Molecular Properties

Compound Name(7-amino-8-tert-butylphenothiazin-3-ylidene)-dimethylazanium
PubChem CID53391324
Molecular FormulaC18H22N3S+
Molecular Weight312.46 g/mol
Exact Mass312.15
IUPAC Name(7-amino-8-tert-butylphenothiazin-3-ylidene)-dimethylazanium
SMILESC[N+](C)=c1ccc2nc3cc(C(C)(C)C)c(N)cc3sc-2c1
InChIInChI=1S/C18H21N3S/c1-18(2,3)12-9-15-17(10-13(12)19)22-16-8-11(21(4)5)6-7-14(16)20-15/h6-10,19H,1-5H3/p+1
InChIKeySLEGXSSCXYGEQQ-UHFFFAOYSA-O
XLogP3.31
TPSA41.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 (7-amino-8-tert-butylphenothiazin-3-ylidene)-dimethylazanium?
The IUPAC name of (7-amino-8-tert-butylphenothiazin-3-ylidene)-dimethylazanium (CID 53391324) is (7-amino-8-tert-butylphenothiazin-3-ylidene)-dimethylazanium.
What is the SMILES notation for (7-amino-8-tert-butylphenothiazin-3-ylidene)-dimethylazanium?
The canonical SMILES for (7-amino-8-tert-butylphenothiazin-3-ylidene)-dimethylazanium is C[N+](C)=c1ccc2nc3cc(C(C)(C)C)c(N)cc3sc-2c1.
What is the InChIKey of (7-amino-8-tert-butylphenothiazin-3-ylidene)-dimethylazanium?
The InChIKey is SLEGXSSCXYGEQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3S/c1-18(2,3)12-9-15-17(10-13(12)19)22-16-8-11(21(4)5)6-7-14(16)20-15/h6-10,19H,1-5H3/p+1.
What are the key properties of (7-amino-8-tert-butylphenothiazin-3-ylidene)-dimethylazanium?
(7-amino-8-tert-butylphenothiazin-3-ylidene)-dimethylazanium has a molecular weight of 312.46 g/mol, XLogP of 3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-8-tert-butylphenothiazin-3-ylidene)-dimethylazanium is sourced from PubChem (CID 53391324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).