1-(octoxymethyl)-3-propylbenzimidazol-2-imine;hydrochloride

C19H32ClN3O — CID 44888968

IUPAC1-(octoxymethyl)-3-propylbenzimidazol-2-imine;hydrochloride
SMILESCl.[H]/N=c1\n(CCC)c2ccccc2n1COCCCCCCCC
InChIInChI=1S/C19H31N3O.ClH/c1-3-5-6-7-8-11-15-23-16-22-18-13-10-9-12-17(18)21(14-4-2)19(22)20;/h9-10,12-13,20H,3-8,11,14-16H2,1-2H3;1H/b20-19+;
InChIKeyHKLCUYQNEGUXKW-RZLHGTIFSA-N
MW353.94 g/mol
LogP5.09
Rot. Bonds11

About 1-(octoxymethyl)-3-propylbenzimidazol-2-imine;hydrochloride

1-(octoxymethyl)-3-propylbenzimidazol-2-imine;hydrochloride (PubChem CID 44888968) has the molecular formula C19H32ClN3O and a molecular weight of 353.94 g/mol. Its IUPAC name is 1-(octoxymethyl)-3-propylbenzimidazol-2-imine;hydrochloride.

Molecular Properties

Compound Name1-(octoxymethyl)-3-propylbenzimidazol-2-imine;hydrochloride
PubChem CID44888968
Molecular FormulaC19H32ClN3O
Molecular Weight353.94 g/mol
Exact Mass353.22
IUPAC Name1-(octoxymethyl)-3-propylbenzimidazol-2-imine;hydrochloride
SMILESCl.[H]/N=c1\n(CCC)c2ccccc2n1COCCCCCCCC
InChIInChI=1S/C19H31N3O.ClH/c1-3-5-6-7-8-11-15-23-16-22-18-13-10-9-12-17(18)21(14-4-2)19(22)20;/h9-10,12-13,20H,3-8,11,14-16H2,1-2H3;1H/b20-19+;
InChIKeyHKLCUYQNEGUXKW-RZLHGTIFSA-N
XLogP5.09
TPSA42.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.94
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(octoxymethyl)-3-propylbenzimidazol-2-imine;hydrochloride?
The IUPAC name of 1-(octoxymethyl)-3-propylbenzimidazol-2-imine;hydrochloride (CID 44888968) is 1-(octoxymethyl)-3-propylbenzimidazol-2-imine;hydrochloride.
What is the SMILES notation for 1-(octoxymethyl)-3-propylbenzimidazol-2-imine;hydrochloride?
The canonical SMILES for 1-(octoxymethyl)-3-propylbenzimidazol-2-imine;hydrochloride is Cl.[H]/N=c1\n(CCC)c2ccccc2n1COCCCCCCCC.
What is the InChIKey of 1-(octoxymethyl)-3-propylbenzimidazol-2-imine;hydrochloride?
The InChIKey is HKLCUYQNEGUXKW-RZLHGTIFSA-N. The full InChI is InChI=1S/C19H31N3O.ClH/c1-3-5-6-7-8-11-15-23-16-22-18-13-10-9-12-17(18)21(14-4-2)19(22)20;/h9-10,12-13,20H,3-8,11,14-16H2,1-2H3;1H/b20-19+;.
What are the key properties of 1-(octoxymethyl)-3-propylbenzimidazol-2-imine;hydrochloride?
1-(octoxymethyl)-3-propylbenzimidazol-2-imine;hydrochloride has a molecular weight of 353.94 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(octoxymethyl)-3-propylbenzimidazol-2-imine;hydrochloride is sourced from PubChem (CID 44888968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).