1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-5-methylhexan-1-amine;trihydrochloride

C34H48Cl4N4OS — CID 70505646

IUPAC1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-5-methylhexan-1-amine;trihydrochloride
SMILESCC(C)CCCC(N)c1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1.Cl.Cl.Cl
InChIInChI=1S/C34H45ClN4OS.3ClH/c1-26(2)7-5-8-30(36)27-11-14-29(15-12-27)40-24-23-38-21-19-37(20-22-38)17-6-18-39-31-9-3-4-10-33(31)41-34-16-13-28(35)25-32(34)39;;;/h3-4,9-16,25-26,30H,5-8,17-24,36H2,1-2H3;3*1H
InChIKeyPUTHSKAHLDEDQM-UHFFFAOYSA-N
MW702.66 g/mol
LogP9.12
Rot. Bonds13

About 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-5-methylhexan-1-amine;trihydrochloride

1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-5-methylhexan-1-amine;trihydrochloride (PubChem CID 70505646) has the molecular formula C34H48Cl4N4OS and a molecular weight of 702.66 g/mol. Its IUPAC name is 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-5-methylhexan-1-amine;trihydrochloride.

Molecular Properties

Compound Name1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-5-methylhexan-1-amine;trihydrochloride
PubChem CID70505646
Molecular FormulaC34H48Cl4N4OS
Molecular Weight702.66 g/mol
Exact Mass700.23
IUPAC Name1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-5-methylhexan-1-amine;trihydrochloride
SMILESCC(C)CCCC(N)c1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1.Cl.Cl.Cl
InChIInChI=1S/C34H45ClN4OS.3ClH/c1-26(2)7-5-8-30(36)27-11-14-29(15-12-27)40-24-23-38-21-19-37(20-22-38)17-6-18-39-31-9-3-4-10-33(31)41-34-16-13-28(35)25-32(34)39;;;/h3-4,9-16,25-26,30H,5-8,17-24,36H2,1-2H3;3*1H
InChIKeyPUTHSKAHLDEDQM-UHFFFAOYSA-N
XLogP9.12
TPSA44.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.66
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-N-propan-2-ylbutan-1-amine;trihydrochloride
CID 13338475
1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenoxy]-1-[ethyl(methyl)amino]propan-2-ol
CID 70523190
2-chloro-10-(3-piperazin-1-ylpropyl)phenothiazine;hydrochloride
CID 178190515
2-chloro-10-[3-[4-[2-[2-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine
CID 130178303
3-(2-chlorophenothiazin-10-yl)-N-methyl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
CID 44591134
2-methoxyethyl 4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazine-1-carboxylate
CID 130177451
2-chloro-10-[3-(4-methylpiperidin-1-yl)propyl]phenothiazine
CID 91189006
2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine
CID 135251831
2-chloro-10-[3-[4-[2-[2-[2-[2-methoxy-3-[2-methoxy-3-(2-methoxybutoxy)propoxy]propoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]phenothiazine
CID 130177421
2-[2-[4-[(2S)-3-(2-chlorophenothiazin-10-yl)-2-methylpropyl]piperazin-1-yl]ethoxy]ethanol
CID 92774175
2-chloro-10-[3-[4-[3-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-2-methoxypropyl]piperazin-1-yl]propyl]phenothiazine
CID 130178291
4-[3-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]propyl]-N-methylaniline
CID 70515137

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-5-methylhexan-1-amine;trihydrochloride?
The IUPAC name of 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-5-methylhexan-1-amine;trihydrochloride (CID 70505646) is 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-5-methylhexan-1-amine;trihydrochloride.
What is the SMILES notation for 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-5-methylhexan-1-amine;trihydrochloride?
The canonical SMILES for 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-5-methylhexan-1-amine;trihydrochloride is CC(C)CCCC(N)c1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1.Cl.Cl.Cl.
What is the InChIKey of 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-5-methylhexan-1-amine;trihydrochloride?
The InChIKey is PUTHSKAHLDEDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClN4OS.3ClH/c1-26(2)7-5-8-30(36)27-11-14-29(15-12-27)40-24-23-38-21-19-37(20-22-38)17-6-18-39-31-9-3-4-10-33(31)41-34-16-13-28(35)25-32(34)39;;;/h3-4,9-16,25-26,30H,5-8,17-24,36H2,1-2H3;3*1H.
What are the key properties of 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-5-methylhexan-1-amine;trihydrochloride?
1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-5-methylhexan-1-amine;trihydrochloride has a molecular weight of 702.66 g/mol, XLogP of 9.12, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethoxy]phenyl]-5-methylhexan-1-amine;trihydrochloride is sourced from PubChem (CID 70505646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).