[7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide

C32H50BrN3S — CID 66563440

IUPAC[7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide
SMILESCCCCCN(CCCCC)c1ccc2nc3ccc(=[N+](CCCCC)CCCCC)cc-3sc2c1.[Br-]
InChIInChI=1S/C32H50N3S.BrH/c1-5-9-13-21-34(22-14-10-6-2)27-17-19-29-31(25-27)36-32-26-28(18-20-30(32)33-29)35(23-15-11-7-3)24-16-12-8-4;/h17-20,25-26H,5-16,21-24H2,1-4H3;1H/q+1;/p-1
InChIKeyWYTWDXOGHCZQEU-UHFFFAOYSA-M
MW588.74 g/mol
LogP5.74
Rot. Bonds17

About [7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide

[7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide (PubChem CID 66563440) has the molecular formula C32H50BrN3S and a molecular weight of 588.74 g/mol. Its IUPAC name is [7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide.

Molecular Properties

Compound Name[7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide
PubChem CID66563440
Molecular FormulaC32H50BrN3S
Molecular Weight588.74 g/mol
Exact Mass587.29
IUPAC Name[7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide
SMILESCCCCCN(CCCCC)c1ccc2nc3ccc(=[N+](CCCCC)CCCCC)cc-3sc2c1.[Br-]
InChIInChI=1S/C32H50N3S.BrH/c1-5-9-13-21-34(22-14-10-6-2)27-17-19-29-31(25-27)36-32-26-28(18-20-30(32)33-29)35(23-15-11-7-3)24-16-12-8-4;/h17-20,25-26H,5-16,21-24H2,1-4H3;1H/q+1;/p-1
InChIKeyWYTWDXOGHCZQEU-UHFFFAOYSA-M
XLogP5.74
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide?
The IUPAC name of [7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide (CID 66563440) is [7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide.
What is the SMILES notation for [7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide?
The canonical SMILES for [7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide is CCCCCN(CCCCC)c1ccc2nc3ccc(=[N+](CCCCC)CCCCC)cc-3sc2c1.[Br-].
What is the InChIKey of [7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide?
The InChIKey is WYTWDXOGHCZQEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H50N3S.BrH/c1-5-9-13-21-34(22-14-10-6-2)27-17-19-29-31(25-27)36-32-26-28(18-20-30(32)33-29)35(23-15-11-7-3)24-16-12-8-4;/h17-20,25-26H,5-16,21-24H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide?
[7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide has a molecular weight of 588.74 g/mol, XLogP of 5.74, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dipentylamino)phenothiazin-3-ylidene]-dipentylazanium bromide is sourced from PubChem (CID 66563440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).