1H-benzimidazole;[3-methoxy-4-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-2-pyridinyl]methyl thiohypochlorite;dihydrochloride

C27H34Cl3N5OS2 — CID 139767730

IUPAC1H-benzimidazole;[3-methoxy-4-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-2-pyridinyl]methyl thiohypochlorite;dihydrochloride
SMILESCOc1c(SCCCN2CCN(c3ccccc3)CC2)ccnc1CSCl.Cl.Cl.c1ccc2[nH]cnc2c1
InChIInChI=1S/C20H26ClN3OS2.C7H6N2.2ClH/c1-25-20-18(16-27-21)22-9-8-19(20)26-15-5-10-23-11-13-24(14-12-23)17-6-3-2-4-7-17;1-2-4-7-6(3-1)8-5-9-7;;/h2-4,6-9H,5,10-16H2,1H3;1-5H,(H,8,9);2*1H
InChIKeyMWKWENSDVXHPQS-UHFFFAOYSA-N
MW615.10 g/mol
LogP7.19
Rot. Bonds9

About 1H-benzimidazole;[3-methoxy-4-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-2-pyridinyl]methyl thiohypochlorite;dihydrochloride

1H-benzimidazole;[3-methoxy-4-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-2-pyridinyl]methyl thiohypochlorite;dihydrochloride (PubChem CID 139767730) has the molecular formula C27H34Cl3N5OS2 and a molecular weight of 615.10 g/mol. Its IUPAC name is 1H-benzimidazole;[3-methoxy-4-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-2-pyridinyl]methyl thiohypochlorite;dihydrochloride.

Molecular Properties

Compound Name1H-benzimidazole;[3-methoxy-4-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-2-pyridinyl]methyl thiohypochlorite;dihydrochloride
PubChem CID139767730
Molecular FormulaC27H34Cl3N5OS2
Molecular Weight615.10 g/mol
Exact Mass613.13
IUPAC Name1H-benzimidazole;[3-methoxy-4-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-2-pyridinyl]methyl thiohypochlorite;dihydrochloride
SMILESCOc1c(SCCCN2CCN(c3ccccc3)CC2)ccnc1CSCl.Cl.Cl.c1ccc2[nH]cnc2c1
InChIInChI=1S/C20H26ClN3OS2.C7H6N2.2ClH/c1-25-20-18(16-27-21)22-9-8-19(20)26-15-5-10-23-11-13-24(14-12-23)17-6-3-2-4-7-17;1-2-4-7-6(3-1)8-5-9-7;;/h2-4,6-9H,5,10-16H2,1H3;1-5H,(H,8,9);2*1H
InChIKeyMWKWENSDVXHPQS-UHFFFAOYSA-N
XLogP7.19
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.10
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;[3-methoxy-4-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-2-pyridinyl]methyl thiohypochlorite;dihydrochloride?
The IUPAC name of 1H-benzimidazole;[3-methoxy-4-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-2-pyridinyl]methyl thiohypochlorite;dihydrochloride (CID 139767730) is 1H-benzimidazole;[3-methoxy-4-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-2-pyridinyl]methyl thiohypochlorite;dihydrochloride.
What is the SMILES notation for 1H-benzimidazole;[3-methoxy-4-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-2-pyridinyl]methyl thiohypochlorite;dihydrochloride?
The canonical SMILES for 1H-benzimidazole;[3-methoxy-4-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-2-pyridinyl]methyl thiohypochlorite;dihydrochloride is COc1c(SCCCN2CCN(c3ccccc3)CC2)ccnc1CSCl.Cl.Cl.c1ccc2[nH]cnc2c1.
What is the InChIKey of 1H-benzimidazole;[3-methoxy-4-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-2-pyridinyl]methyl thiohypochlorite;dihydrochloride?
The InChIKey is MWKWENSDVXHPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3OS2.C7H6N2.2ClH/c1-25-20-18(16-27-21)22-9-8-19(20)26-15-5-10-23-11-13-24(14-12-23)17-6-3-2-4-7-17;1-2-4-7-6(3-1)8-5-9-7;;/h2-4,6-9H,5,10-16H2,1H3;1-5H,(H,8,9);2*1H.
What are the key properties of 1H-benzimidazole;[3-methoxy-4-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-2-pyridinyl]methyl thiohypochlorite;dihydrochloride?
1H-benzimidazole;[3-methoxy-4-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-2-pyridinyl]methyl thiohypochlorite;dihydrochloride has a molecular weight of 615.10 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;[3-methoxy-4-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-2-pyridinyl]methyl thiohypochlorite;dihydrochloride is sourced from PubChem (CID 139767730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).