3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-naphthalen-2-ylazanium

C27H26ClN2S+ — CID 10366260

IUPAC3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-naphthalen-2-ylazanium
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)c1ccc2ccccc2c1
InChIInChI=1S/C27H26ClN2S/c1-30(2,23-14-12-20-8-3-4-9-21(20)18-23)17-7-16-29-24-10-5-6-11-26(24)31-27-15-13-22(28)19-25(27)29/h3-6,8-15,18-19H,7,16-17H2,1-2H3/q+1
InChIKeyHZEMGIIPIAHLJA-UHFFFAOYSA-N
MW446.04 g/mol
LogP7.75
Rot. Bonds5

About 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-naphthalen-2-ylazanium

3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-naphthalen-2-ylazanium (PubChem CID 10366260) has the molecular formula C27H26ClN2S+ and a molecular weight of 446.04 g/mol. Its IUPAC name is 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-naphthalen-2-ylazanium.

Molecular Properties

Compound Name3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-naphthalen-2-ylazanium
PubChem CID10366260
Molecular FormulaC27H26ClN2S+
Molecular Weight446.04 g/mol
Exact Mass445.15
IUPAC Name3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-naphthalen-2-ylazanium
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)c1ccc2ccccc2c1
InChIInChI=1S/C27H26ClN2S/c1-30(2,23-14-12-20-8-3-4-9-21(20)18-23)17-7-16-29-24-10-5-6-11-26(24)31-27-15-13-22(28)19-25(27)29/h3-6,8-15,18-19H,7,16-17H2,1-2H3/q+1
InChIKeyHZEMGIIPIAHLJA-UHFFFAOYSA-N
XLogP7.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.04
LogP ≤ 57.75
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 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-naphthalen-2-ylazanium?
The IUPAC name of 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-naphthalen-2-ylazanium (CID 10366260) is 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-naphthalen-2-ylazanium.
What is the SMILES notation for 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-naphthalen-2-ylazanium?
The canonical SMILES for 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-naphthalen-2-ylazanium is C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)c1ccc2ccccc2c1.
What is the InChIKey of 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-naphthalen-2-ylazanium?
The InChIKey is HZEMGIIPIAHLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN2S/c1-30(2,23-14-12-20-8-3-4-9-21(20)18-23)17-7-16-29-24-10-5-6-11-26(24)31-27-15-13-22(28)19-25(27)29/h3-6,8-15,18-19H,7,16-17H2,1-2H3/q+1.
What are the key properties of 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-naphthalen-2-ylazanium?
3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-naphthalen-2-ylazanium has a molecular weight of 446.04 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-naphthalen-2-ylazanium is sourced from PubChem (CID 10366260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).