5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propyl]benzimidazole

C22H30Cl2N2O4S — CID 155400303

IUPAC5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propyl]benzimidazole
SMILESC#CCOCCOCCOCCOCCSCCCn1c(CCl)nc2cc(Cl)ccc21
InChIInChI=1S/C22H30Cl2N2O4S/c1-2-7-27-8-9-28-10-11-29-12-13-30-14-16-31-15-3-6-26-21-5-4-19(24)17-20(21)25-22(26)18-23/h1,4-5,17H,3,6-16,18H2
InChIKeyDQFZZRBGWUBHQN-UHFFFAOYSA-N
MW489.47 g/mol
LogP4.25
Rot. Bonds18

About 5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propyl]benzimidazole

5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propyl]benzimidazole (PubChem CID 155400303) has the molecular formula C22H30Cl2N2O4S and a molecular weight of 489.47 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propyl]benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propyl]benzimidazole
PubChem CID155400303
Molecular FormulaC22H30Cl2N2O4S
Molecular Weight489.47 g/mol
Exact Mass488.13
IUPAC Name5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propyl]benzimidazole
SMILESC#CCOCCOCCOCCOCCSCCCn1c(CCl)nc2cc(Cl)ccc21
InChIInChI=1S/C22H30Cl2N2O4S/c1-2-7-27-8-9-28-10-11-29-12-13-30-14-16-31-15-3-6-26-21-5-4-19(24)17-20(21)25-22(26)18-23/h1,4-5,17H,3,6-16,18H2
InChIKeyDQFZZRBGWUBHQN-UHFFFAOYSA-N
XLogP4.25
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propyl]benzimidazole?
The IUPAC name of 5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propyl]benzimidazole (CID 155400303) is 5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propyl]benzimidazole.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propyl]benzimidazole?
The canonical SMILES for 5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propyl]benzimidazole is C#CCOCCOCCOCCOCCSCCCn1c(CCl)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propyl]benzimidazole?
The InChIKey is DQFZZRBGWUBHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N2O4S/c1-2-7-27-8-9-28-10-11-29-12-13-30-14-16-31-15-3-6-26-21-5-4-19(24)17-20(21)25-22(26)18-23/h1,4-5,17H,3,6-16,18H2.
What are the key properties of 5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propyl]benzimidazole?
5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propyl]benzimidazole has a molecular weight of 489.47 g/mol, XLogP of 4.25, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propyl]benzimidazole is sourced from PubChem (CID 155400303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).