N'-[3-(2-chlorophenothiazin-10-yl)propyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine

C25H37ClN4S — CID 10004464

IUPACN'-[3-(2-chlorophenothiazin-10-yl)propyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
SMILESCN(C)CCCN(CCCN(C)C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C25H37ClN4S/c1-27(2)14-7-16-29(17-8-15-28(3)4)18-9-19-30-22-10-5-6-11-24(22)31-25-13-12-21(26)20-23(25)30/h5-6,10-13,20H,7-9,14-19H2,1-4H3
InChIKeyCMFXCVWHDLLJSX-UHFFFAOYSA-N
MW461.12 g/mol
LogP5.54
Rot. Bonds12

About N'-[3-(2-chlorophenothiazin-10-yl)propyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine

N'-[3-(2-chlorophenothiazin-10-yl)propyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine (PubChem CID 10004464) has the molecular formula C25H37ClN4S and a molecular weight of 461.12 g/mol. Its IUPAC name is N'-[3-(2-chlorophenothiazin-10-yl)propyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-(2-chlorophenothiazin-10-yl)propyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
PubChem CID10004464
Molecular FormulaC25H37ClN4S
Molecular Weight461.12 g/mol
Exact Mass460.24
IUPAC NameN'-[3-(2-chlorophenothiazin-10-yl)propyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
SMILESCN(C)CCCN(CCCN(C)C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C25H37ClN4S/c1-27(2)14-7-16-29(17-8-15-28(3)4)18-9-19-30-22-10-5-6-11-24(22)31-25-13-12-21(26)20-23(25)30/h5-6,10-13,20H,7-9,14-19H2,1-4H3
InChIKeyCMFXCVWHDLLJSX-UHFFFAOYSA-N
XLogP5.54
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.12
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(2-chlorophenothiazin-10-yl)propyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[3-(2-chlorophenothiazin-10-yl)propyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine (CID 10004464) is N'-[3-(2-chlorophenothiazin-10-yl)propyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[3-(2-chlorophenothiazin-10-yl)propyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[3-(2-chlorophenothiazin-10-yl)propyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine is CN(C)CCCN(CCCN(C)C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of N'-[3-(2-chlorophenothiazin-10-yl)propyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
The InChIKey is CMFXCVWHDLLJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN4S/c1-27(2)14-7-16-29(17-8-15-28(3)4)18-9-19-30-22-10-5-6-11-24(22)31-25-13-12-21(26)20-23(25)30/h5-6,10-13,20H,7-9,14-19H2,1-4H3.
What are the key properties of N'-[3-(2-chlorophenothiazin-10-yl)propyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
N'-[3-(2-chlorophenothiazin-10-yl)propyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine has a molecular weight of 461.12 g/mol, XLogP of 5.54, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(2-chlorophenothiazin-10-yl)propyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 10004464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).