10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenothiazine;hydrochloride

C36H49ClN2OS — CID 155535487

IUPAC10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenothiazine;hydrochloride
SMILESCCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCCCN2c3ccccc3Sc3ccccc32)cc1.Cl
InChIInChI=1S/C36H48N2OS.ClH/c1-2-3-4-5-6-8-15-29-20-22-30(23-21-29)31-24-25-37-32(31)28-39-27-14-7-13-26-38-33-16-9-11-18-35(33)40-36-19-12-10-17-34(36)38;/h9-12,16-23,31-32,37H,2-8,13-15,24-28H2,1H3;1H/t31-,32-;/m1./s1
InChIKeyKSOKUXKMTBCRBK-JOVGIXRXSA-N
MW593.32 g/mol
LogP9.95
Rot. Bonds16

About 10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenothiazine;hydrochloride

10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenothiazine;hydrochloride (PubChem CID 155535487) has the molecular formula C36H49ClN2OS and a molecular weight of 593.32 g/mol. Its IUPAC name is 10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenothiazine;hydrochloride.

Molecular Properties

Compound Name10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenothiazine;hydrochloride
PubChem CID155535487
Molecular FormulaC36H49ClN2OS
Molecular Weight593.32 g/mol
Exact Mass592.33
IUPAC Name10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenothiazine;hydrochloride
SMILESCCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCCCN2c3ccccc3Sc3ccccc32)cc1.Cl
InChIInChI=1S/C36H48N2OS.ClH/c1-2-3-4-5-6-8-15-29-20-22-30(23-21-29)31-24-25-37-32(31)28-39-27-14-7-13-26-38-33-16-9-11-18-35(33)40-36-19-12-10-17-34(36)38;/h9-12,16-23,31-32,37H,2-8,13-15,24-28H2,1H3;1H/t31-,32-;/m1./s1
InChIKeyKSOKUXKMTBCRBK-JOVGIXRXSA-N
XLogP9.95
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.32
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]-1-pyridin-3-ylbutan-1-ol;hydrochloride
CID 155526154
[(3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methanol
CID 147473503
10-butylphenothiazine;propane
CID 177020956
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
10-[4-[4-(1-methylpyrrolidin-2-yl)phenoxy]butyl]phenothiazine
CID 102217119
1-bromo-10-dodecylphenothiazine
CID 175144859
10-(4-butylphenyl)phenothiazine
CID 22381652
4-octadecoxybutylbenzene
CID 70977182
5-pentoxypentylbenzene
CID 19046566
4-heptoxybutylbenzene;methane
CID 158099440
carbanide;4-heptoxybutylbenzene
CID 158344773

Frequently Asked Questions

What is the IUPAC name of 10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenothiazine;hydrochloride?
The IUPAC name of 10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenothiazine;hydrochloride (CID 155535487) is 10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenothiazine;hydrochloride.
What is the SMILES notation for 10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenothiazine;hydrochloride?
The canonical SMILES for 10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenothiazine;hydrochloride is CCCCCCCCc1ccc([C@H]2CCN[C@@H]2COCCCCCN2c3ccccc3Sc3ccccc32)cc1.Cl.
What is the InChIKey of 10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenothiazine;hydrochloride?
The InChIKey is KSOKUXKMTBCRBK-JOVGIXRXSA-N. The full InChI is InChI=1S/C36H48N2OS.ClH/c1-2-3-4-5-6-8-15-29-20-22-30(23-21-29)31-24-25-37-32(31)28-39-27-14-7-13-26-38-33-16-9-11-18-35(33)40-36-19-12-10-17-34(36)38;/h9-12,16-23,31-32,37H,2-8,13-15,24-28H2,1H3;1H/t31-,32-;/m1./s1.
What are the key properties of 10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenothiazine;hydrochloride?
10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenothiazine;hydrochloride has a molecular weight of 593.32 g/mol, XLogP of 9.95, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-[[(2S,3R)-3-(4-octylphenyl)pyrrolidin-2-yl]methoxy]pentyl]phenothiazine;hydrochloride is sourced from PubChem (CID 155535487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).