2-chloro-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine

C20H25ClN3S+ — CID 25203624

IUPAC2-chloro-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine
SMILESCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3/p+1
InChIKeyWIKYUJGCLQQFNW-UHFFFAOYSA-O
MW374.96 g/mol
LogP3.16
Rot. Bonds4

About 2-chloro-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine

2-chloro-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine (PubChem CID 25203624) has the molecular formula C20H25ClN3S+ and a molecular weight of 374.96 g/mol. Its IUPAC name is 2-chloro-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine.

Molecular Properties

Compound Name2-chloro-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine
PubChem CID25203624
Molecular FormulaC20H25ClN3S+
Molecular Weight374.96 g/mol
Exact Mass374.15
IUPAC Name2-chloro-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine
SMILESCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3/p+1
InChIKeyWIKYUJGCLQQFNW-UHFFFAOYSA-O
XLogP3.16
TPSA10.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.96
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

10-(3-piperidin-1-ium-1-ylpropyl)phenothiazine
CID 4066032
N-[3-(2-chlorophenothiazin-10-yl)propyl]-1-methyl-N-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-4-amine
CID 158500494
2-(2-chlorophenothiazin-10-yl)ethanamine
CID 71258304
2-chloro-10-[3-(4-methylpiperidin-1-yl)propyl]phenothiazine
CID 91189006
bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
3-(2-chlorophenothiazin-10-yl)propyl-diethylazanium
CID 4109407
2-chloro-10-(3-piperazin-1-ylpropyl)phenothiazine;hydrochloride
CID 178190515
2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine
CID 135251831
2-chloro-10-(4-methylheptyl)phenothiazine
CID 155242935
1-(2-chlorophenothiazin-10-yl)-N-(4-methylpiperazin-1-yl)oxymethanamine
CID 89080505
3-(2-chlorophenothiazin-10-yl)-N,N-bis(ethenyl)propan-1-amine
CID 163912126
2-chloro-10-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]phenothiazine
CID 135251810

Frequently Asked Questions

What is the IUPAC name of 2-chloro-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine?
The IUPAC name of 2-chloro-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine (CID 25203624) is 2-chloro-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine.
What is the SMILES notation for 2-chloro-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine?
The canonical SMILES for 2-chloro-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine is CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-chloro-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine?
The InChIKey is WIKYUJGCLQQFNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3/p+1.
What are the key properties of 2-chloro-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine?
2-chloro-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine has a molecular weight of 374.96 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-10-[3-(4-methylpiperazin-1-ium-1-yl)propyl]phenothiazine is sourced from PubChem (CID 25203624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).