benzhydryl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium

C30H30ClN2S+ — CID 10626797

IUPACbenzhydryl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30ClN2S/c1-33(2,30(23-12-5-3-6-13-23)24-14-7-4-8-15-24)21-11-20-32-26-16-9-10-17-28(26)34-29-19-18-25(31)22-27(29)32/h3-10,12-19,22,30H,11,20-21H2,1-2H3/q+1
InChIKeyKISYYIILFHZTFF-UHFFFAOYSA-N
MW486.10 g/mol
LogP8.20
Rot. Bonds7

About benzhydryl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium

benzhydryl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium (PubChem CID 10626797) has the molecular formula C30H30ClN2S+ and a molecular weight of 486.10 g/mol. Its IUPAC name is benzhydryl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium.

Molecular Properties

Compound Namebenzhydryl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
PubChem CID10626797
Molecular FormulaC30H30ClN2S+
Molecular Weight486.10 g/mol
Exact Mass485.18
IUPAC Namebenzhydryl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30ClN2S/c1-33(2,30(23-12-5-3-6-13-23)24-14-7-4-8-15-24)21-11-20-32-26-16-9-10-17-28(26)34-29-19-18-25(31)22-27(29)32/h3-10,12-19,22,30H,11,20-21H2,1-2H3/q+1
InChIKeyKISYYIILFHZTFF-UHFFFAOYSA-N
XLogP8.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.10
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydryl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium?
The IUPAC name of benzhydryl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium (CID 10626797) is benzhydryl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium.
What is the SMILES notation for benzhydryl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium?
The canonical SMILES for benzhydryl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium is C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium?
The InChIKey is KISYYIILFHZTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN2S/c1-33(2,30(23-12-5-3-6-13-23)24-14-7-4-8-15-24)21-11-20-32-26-16-9-10-17-28(26)34-29-19-18-25(31)22-27(29)32/h3-10,12-19,22,30H,11,20-21H2,1-2H3/q+1.
What are the key properties of benzhydryl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium?
benzhydryl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium has a molecular weight of 486.10 g/mol, XLogP of 8.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium is sourced from PubChem (CID 10626797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).