1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidin-1-ium

C18H22Cl2NO+ — CID 6934760

IUPAC1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidin-1-ium
SMILESClc1cc(Cl)c2c(c1)C=C1CCCC[C@]1([NH+]1CCCCC1)O2
InChIInChI=1S/C18H21Cl2NO/c19-15-11-13-10-14-6-2-3-7-18(14,21-8-4-1-5-9-21)22-17(13)16(20)12-15/h10-12H,1-9H2/p+1/t18-/m0/s1
InChIKeyRTKAPRCEVJCYGI-SFHVURJKSA-O
MW339.29 g/mol
LogP4.11
Rot. Bonds1

About 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidin-1-ium

1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidin-1-ium (PubChem CID 6934760) has the molecular formula C18H22Cl2NO+ and a molecular weight of 339.29 g/mol. Its IUPAC name is 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidin-1-ium.

Molecular Properties

Compound Name1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidin-1-ium
PubChem CID6934760
Molecular FormulaC18H22Cl2NO+
Molecular Weight339.29 g/mol
Exact Mass338.11
IUPAC Name1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidin-1-ium
SMILESClc1cc(Cl)c2c(c1)C=C1CCCC[C@]1([NH+]1CCCCC1)O2
InChIInChI=1S/C18H21Cl2NO/c19-15-11-13-10-14-6-2-3-7-18(14,21-8-4-1-5-9-21)22-17(13)16(20)12-15/h10-12H,1-9H2/p+1/t18-/m0/s1
InChIKeyRTKAPRCEVJCYGI-SFHVURJKSA-O
XLogP4.11
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidin-1-ium with MolForge

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Related Compounds

4-[(4aR)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholin-4-ium
CID 6941691
1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidine
CID 739047
5,7-dichloro-N-methyl-N-phenyl-1,2,3,4-tetrahydroxanthen-4a-amine
CID 23847350
1-(5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl)-2,3-dihydroindole
CID 23906161
6,8-dichlorospiro[2,3-dihydrochromene-4,1'-cyclohexane]
CID 175151715
6,8-dichlorospiro[3H-chromene-2,1'-cyclopentane]-4-one
CID 165352507
1-(5,7-dibromo-1,2,3,4-tetrahydroxanthen-4a-yl)azepane
CID 23731486
6,8-dichlorospiro[3,4-dihydrochromene-2,3'-pyrrolidine]-4-ol
CID 82045909
3-amino-6-chlorospiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 82020755
(1-aminocyclohexyl)-(2,5-dichlorophenyl)methanone
CID 116550512
5,7-dichlorospiro[1,2-dihydroindole-3,1'-cyclohexane]
CID 102168936
4-bromo-2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]
CID 156813626

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidin-1-ium?
The IUPAC name of 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidin-1-ium (CID 6934760) is 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidin-1-ium.
What is the SMILES notation for 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidin-1-ium?
The canonical SMILES for 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidin-1-ium is Clc1cc(Cl)c2c(c1)C=C1CCCC[C@]1([NH+]1CCCCC1)O2.
What is the InChIKey of 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidin-1-ium?
The InChIKey is RTKAPRCEVJCYGI-SFHVURJKSA-O. The full InChI is InChI=1S/C18H21Cl2NO/c19-15-11-13-10-14-6-2-3-7-18(14,21-8-4-1-5-9-21)22-17(13)16(20)12-15/h10-12H,1-9H2/p+1/t18-/m0/s1.
What are the key properties of 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidin-1-ium?
1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidin-1-ium has a molecular weight of 339.29 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS)-5,7-dichloro-1,2,3,4-tetrahydroxanthen-4a-yl]piperidin-1-ium is sourced from PubChem (CID 6934760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).