[7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide

C40H70BrN7S — CID 46893107

IUPAC[7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide
SMILESCCN(CC)CCCN(CCCN(CC)CC)c1ccc2nc3ccc(=[N+](CCCN(CC)CC)CCCN(CC)CC)cc-3sc2c1.[Br-]
InChIInChI=1S/C40H70N7S.BrH/c1-9-42(10-2)25-17-29-46(30-18-26-43(11-3)12-4)35-21-23-37-39(33-35)48-40-34-36(22-24-38(40)41-37)47(31-19-27-44(13-5)14-6)32-20-28-45(15-7)16-8;/h21-24,33-34H,9-20,25-32H2,1-8H3;1H/q+1;/p-1
InChIKeyCFEJEMXATYDURM-UHFFFAOYSA-M
MW761.02 g/mol
LogP3.91
Rot. Bonds25

About [7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide

[7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide (PubChem CID 46893107) has the molecular formula C40H70BrN7S and a molecular weight of 761.02 g/mol. Its IUPAC name is [7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide.

Molecular Properties

Compound Name[7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide
PubChem CID46893107
Molecular FormulaC40H70BrN7S
Molecular Weight761.02 g/mol
Exact Mass759.46
IUPAC Name[7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide
SMILESCCN(CC)CCCN(CCCN(CC)CC)c1ccc2nc3ccc(=[N+](CCCN(CC)CC)CCCN(CC)CC)cc-3sc2c1.[Br-]
InChIInChI=1S/C40H70N7S.BrH/c1-9-42(10-2)25-17-29-46(30-18-26-43(11-3)12-4)35-21-23-37-39(33-35)48-40-34-36(22-24-38(40)41-37)47(31-19-27-44(13-5)14-6)32-20-28-45(15-7)16-8;/h21-24,33-34H,9-20,25-32H2,1-8H3;1H/q+1;/p-1
InChIKeyCFEJEMXATYDURM-UHFFFAOYSA-M
XLogP3.91
TPSA32.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500761.02
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide
CID 66563440
[7-[bis(2-methoxyethyl)amino]phenothiazin-3-ylidene]-dibutylazanium
CID 11190312
[7-[bis(2-hydroxyethyl)amino]phenothiazin-3-ylidene]-bis(2-hydroxyethyl)azanium
CID 23104930
[7-(diethylamino)phenothiazin-3-ylidene]-diethylazanium chloride
CID 24782964
[7-(diethylamino)phenothiazin-3-ylidene]-dimethylazanium chloride
CID 2753311
ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium
CID 59459696
[7-[2-azaniumylethyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
CID 101465375
dibutyl(phenothiazin-3-ylidene)azanium perchlorate
CID 10432510
[7-[tert-butyl(methyl)amino]phenothiazin-3-ylidene]-dimethylazanium
CID 171469979
dibenzyl-[7-(dibenzylamino)phenothiazin-3-ylidene]azanium chloride
CID 171666048
(7-aminophenothiazin-3-ylidene)-dimethylazanium chloride
CID 13735
[7-[bis(2-methoxyethyl)amino]-9-methylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide
CID 86674119

Frequently Asked Questions

What is the IUPAC name of [7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide?
The IUPAC name of [7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide (CID 46893107) is [7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide.
What is the SMILES notation for [7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide?
The canonical SMILES for [7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide is CCN(CC)CCCN(CCCN(CC)CC)c1ccc2nc3ccc(=[N+](CCCN(CC)CC)CCCN(CC)CC)cc-3sc2c1.[Br-].
What is the InChIKey of [7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide?
The InChIKey is CFEJEMXATYDURM-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H70N7S.BrH/c1-9-42(10-2)25-17-29-46(30-18-26-43(11-3)12-4)35-21-23-37-39(33-35)48-40-34-36(22-24-38(40)41-37)47(31-19-27-44(13-5)14-6)32-20-28-45(15-7)16-8;/h21-24,33-34H,9-20,25-32H2,1-8H3;1H/q+1;/p-1.
What are the key properties of [7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide?
[7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide has a molecular weight of 761.02 g/mol, XLogP of 3.91, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[bis[3-(diethylamino)propyl]amino]phenothiazin-3-ylidene]-bis[3-(diethylamino)propyl]azanium bromide is sourced from PubChem (CID 46893107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).