1-chloro-N,N-diethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine

C20H24ClN4S+ — CID 87411061

IUPAC1-chloro-N,N-diethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine
SMILESCCN(CC)c1cc(Cl)c2nc3ccc(=[N+]4CCNCC4)cc-3sc2c1
InChIInChI=1S/C20H24ClN4S/c1-3-24(4-2)15-11-16(21)20-19(13-15)26-18-12-14(5-6-17(18)23-20)25-9-7-22-8-10-25/h5-6,11-13,22H,3-4,7-10H2,1-2H3/q+1
InChIKeyKQBGAAMTAAUJOH-UHFFFAOYSA-N
MW387.96 g/mol
LogP3.28
Rot. Bonds3

About 1-chloro-N,N-diethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine

1-chloro-N,N-diethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine (PubChem CID 87411061) has the molecular formula C20H24ClN4S+ and a molecular weight of 387.96 g/mol. Its IUPAC name is 1-chloro-N,N-diethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine.

Molecular Properties

Compound Name1-chloro-N,N-diethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine
PubChem CID87411061
Molecular FormulaC20H24ClN4S+
Molecular Weight387.96 g/mol
Exact Mass387.14
IUPAC Name1-chloro-N,N-diethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine
SMILESCCN(CC)c1cc(Cl)c2nc3ccc(=[N+]4CCNCC4)cc-3sc2c1
InChIInChI=1S/C20H24ClN4S/c1-3-24(4-2)15-11-16(21)20-19(13-15)26-18-12-14(5-6-17(18)23-20)25-9-7-22-8-10-25/h5-6,11-13,22H,3-4,7-10H2,1-2H3/q+1
InChIKeyKQBGAAMTAAUJOH-UHFFFAOYSA-N
XLogP3.28
TPSA31.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.96
LogP ≤ 53.28
H-Bond Donors ≤ 51
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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Related Compounds

1-fluoro-N,N-dimethyl-7-morpholin-4-ium-4-ylidenephenothiazin-3-amine
CID 86672747
3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine
CID 3655944
4-[7-(1,4-diazepan-1-yl)-9-fluorophenothiazin-3-ylidene]morpholin-4-ium chloride
CID 86672748
7-(4-methylpiperazin-1-ium-1-ylidene)-3-(4-methylpiperazin-1-yl)-1-(trifluoromethyl)phenothiazine
CID 87411019
4-[7-(azepan-1-yl)-9-propan-2-ylphenothiazin-3-ylidene]morpholin-4-ium
CID 89077318
[7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride
CID 2753311
3,5-dichloro-N,N-diethyl-4-propan-2-ylaniline
CID 170413770
[7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride
CID 24782964
3-(1,4-diazepan-1-ium-1-ylidene)-7-(1,4-diazepan-1-yl)-1,9-diethylphenothiazine
CID 87410242
diethyl-(9-ethyl-7-piperazin-1-ylphenothiazin-3-ylidene)azanium
CID 88536751
1,9-dichloro-7-(dimethylamino)phenothiazin-3-one
CID 66548312
ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium
CID 59459696

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N,N-diethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine?
The IUPAC name of 1-chloro-N,N-diethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine (CID 87411061) is 1-chloro-N,N-diethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine.
What is the SMILES notation for 1-chloro-N,N-diethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine?
The canonical SMILES for 1-chloro-N,N-diethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine is CCN(CC)c1cc(Cl)c2nc3ccc(=[N+]4CCNCC4)cc-3sc2c1.
What is the InChIKey of 1-chloro-N,N-diethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine?
The InChIKey is KQBGAAMTAAUJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN4S/c1-3-24(4-2)15-11-16(21)20-19(13-15)26-18-12-14(5-6-17(18)23-20)25-9-7-22-8-10-25/h5-6,11-13,22H,3-4,7-10H2,1-2H3/q+1.
What are the key properties of 1-chloro-N,N-diethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine?
1-chloro-N,N-diethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine has a molecular weight of 387.96 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N,N-diethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine is sourced from PubChem (CID 87411061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).