ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium

C18H22N3S+ — CID 3856249

IUPACethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium
SMILESCCNc1cc2sc3c/c(=[NH+]\CC)c(C)cc-3nc2cc1C
InChIInChI=1S/C18H21N3S/c1-5-19-13-9-17-15(7-11(13)3)21-16-8-12(4)14(20-6-2)10-18(16)22-17/h7-10,19H,5-6H2,1-4H3/p+1/b20-14+
InChIKeyYQZSTPYHROZXTL-XSFVSMFZSA-O
MW312.46 g/mol
LogP2.45
Rot. Bonds3

About ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium

ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium (PubChem CID 3856249) has the molecular formula C18H22N3S+ and a molecular weight of 312.46 g/mol. Its IUPAC name is ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium.

Molecular Properties

Compound Nameethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium
PubChem CID3856249
Molecular FormulaC18H22N3S+
Molecular Weight312.46 g/mol
Exact Mass312.15
IUPAC Nameethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium
SMILESCCNc1cc2sc3c/c(=[NH+]\CC)c(C)cc-3nc2cc1C
InChIInChI=1S/C18H21N3S/c1-5-19-13-9-17-15(7-11(13)3)21-16-8-12(4)14(20-6-2)10-18(16)22-17/h7-10,19H,5-6H2,1-4H3/p+1/b20-14+
InChIKeyYQZSTPYHROZXTL-XSFVSMFZSA-O
XLogP2.45
TPSA38.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Tolonium chloride
CID 7083
Tolonium
CID 7084
Dimethylmethylene blue
CID 123898
New methylene blue
CID 73518
9-N,9-N-diethyl-5-ethyliminobenzo[a]phenothiazine-1,9-diamine;hydrochloride
CID 76328926
C18H22ClN3S
CID 129723057
CID 16682403
CID 16682403
3,7-Bis(ethylamino)-2,8-dimethylphenothiazin-5-ium chloride, compound with zinc chloride
CID 21155868
(7-Amino-2,8-dimethylphenothiazin-3-ylidene)-dimethylazanium chloride
CID 171353575
Diethyl-[5-(ethylamino)benzo[a]phenothiazin-9-ylidene]azanium;chloride
CID 131995
5-chloro-3-N,7-N-diethyl-2,8-dimethylphenothiazine-3,7-diamine
CID 620919
N,N-Dibutyl-7-(diethylamino)-9-methyl-3H-phenothiazin-3-iminium chloride
CID 24181669

Frequently Asked Questions

What is the IUPAC name of ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium?
The IUPAC name of ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium (CID 3856249) is ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium.
What is the SMILES notation for ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium?
The canonical SMILES for ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium is CCNc1cc2sc3c/c(=[NH+]\CC)c(C)cc-3nc2cc1C.
What is the InChIKey of ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium?
The InChIKey is YQZSTPYHROZXTL-XSFVSMFZSA-O. The full InChI is InChI=1S/C18H21N3S/c1-5-19-13-9-17-15(7-11(13)3)21-16-8-12(4)14(20-6-2)10-18(16)22-17/h7-10,19H,5-6H2,1-4H3/p+1/b20-14+.
What are the key properties of ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium?
ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium has a molecular weight of 312.46 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[7-(ethylamino)-2,8-dimethylphenothiazin-3-ylidene]azanium is sourced from PubChem (CID 3856249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).