6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one;hydrate

C22H26ClN5O4 — CID 163339086

IUPAC6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one;hydrate
SMILESO.O=c1[nH]c2ccccc2n1CCC[N+]1([O-])CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIInChI=1S/C22H24ClN5O3.H2O/c23-15-6-7-20-18(14-15)25-22(30)27(20)16-8-12-28(31,13-9-16)11-3-10-26-19-5-2-1-4-17(19)24-21(26)29;/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30);1H2
InChIKeyCTXZEPXXKZIICS-UHFFFAOYSA-N
MW459.93 g/mol
LogP2.54
Rot. Bonds5

About 6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one;hydrate

6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one;hydrate (PubChem CID 163339086) has the molecular formula C22H26ClN5O4 and a molecular weight of 459.93 g/mol. Its IUPAC name is 6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one;hydrate.

Molecular Properties

Compound Name6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one;hydrate
PubChem CID163339086
Molecular FormulaC22H26ClN5O4
Molecular Weight459.93 g/mol
Exact Mass459.17
IUPAC Name6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one;hydrate
SMILESO.O=c1[nH]c2ccccc2n1CCC[N+]1([O-])CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIInChI=1S/C22H24ClN5O3.H2O/c23-15-6-7-20-18(14-15)25-22(30)27(20)16-8-12-28(31,13-9-16)11-3-10-26-19-5-2-1-4-17(19)24-21(26)29;/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30);1H2
InChIKeyCTXZEPXXKZIICS-UHFFFAOYSA-N
XLogP2.54
TPSA130.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one
CID 5255699
1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one
CID 71314715
6-chloro-3-piperidin-4-yl-1H-benzimidazol-2-one;hydrobromide
CID 70537571
3-(4-aminocyclohexyl)-6-chloro-1H-benzimidazol-2-one;hydrochloride
CID 118292535
6-chloro-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968181
CID 142511620
CID 142511620
6-chloro-3-(2-hydroxyethyl)-1H-benzimidazol-2-one
CID 21424819
3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one
CID 70115038
6-chloro-3-[1-[2-(methylamino)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
CID 172967762
3-[5-[4-(2,4-dichlorophenyl)piperazin-1-yl]pentyl]-1H-benzimidazol-2-one
CID 165128018
3-(3-aminopropyl)-1H-benzimidazol-2-one;hydrochloride
CID 52983660
3-(4-aminobutyl)-1H-benzimidazol-2-one
CID 66831527

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one;hydrate?
The IUPAC name of 6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one;hydrate (CID 163339086) is 6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one;hydrate.
What is the SMILES notation for 6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one;hydrate?
The canonical SMILES for 6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one;hydrate is O.O=c1[nH]c2ccccc2n1CCC[N+]1([O-])CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1.
What is the InChIKey of 6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one;hydrate?
The InChIKey is CTXZEPXXKZIICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3.H2O/c23-15-6-7-20-18(14-15)25-22(30)27(20)16-8-12-28(31,13-9-16)11-3-10-26-19-5-2-1-4-17(19)24-21(26)29;/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30);1H2.
What are the key properties of 6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one;hydrate?
6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one;hydrate has a molecular weight of 459.93 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one;hydrate is sourced from PubChem (CID 163339086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).