3-(1-hex-5-enyl-4-methylbenzimidazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoic acid;trihydrochloride

C26H34Cl3N3O2 — CID 174059890

IUPAC3-(1-hex-5-enyl-4-methylbenzimidazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoic acid;trihydrochloride
SMILESC=CCCCCn1cnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CNCC4)ccc21.Cl.Cl.Cl
InChIInChI=1S/C26H31N3O2.3ClH/c1-3-4-5-6-13-29-17-28-26-18(2)22(9-10-24(26)29)23(15-25(30)31)20-8-7-19-11-12-27-16-21(19)14-20;;;/h3,7-10,14,17,23,27H,1,4-6,11-13,15-16H2,2H3,(H,30,31);3*1H
InChIKeyZBXWYLAKRZWUEA-UHFFFAOYSA-N
MW526.94 g/mol
LogP6.22
Rot. Bonds9

About 3-(1-hex-5-enyl-4-methylbenzimidazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoic acid;trihydrochloride

3-(1-hex-5-enyl-4-methylbenzimidazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoic acid;trihydrochloride (PubChem CID 174059890) has the molecular formula C26H34Cl3N3O2 and a molecular weight of 526.94 g/mol. Its IUPAC name is 3-(1-hex-5-enyl-4-methylbenzimidazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoic acid;trihydrochloride.

Molecular Properties

Compound Name3-(1-hex-5-enyl-4-methylbenzimidazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoic acid;trihydrochloride
PubChem CID174059890
Molecular FormulaC26H34Cl3N3O2
Molecular Weight526.94 g/mol
Exact Mass525.17
IUPAC Name3-(1-hex-5-enyl-4-methylbenzimidazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoic acid;trihydrochloride
SMILESC=CCCCCn1cnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CNCC4)ccc21.Cl.Cl.Cl
InChIInChI=1S/C26H31N3O2.3ClH/c1-3-4-5-6-13-29-17-28-26-18(2)22(9-10-24(26)29)23(15-25(30)31)20-8-7-19-11-12-27-16-21(19)14-20;;;/h3,7-10,14,17,23,27H,1,4-6,11-13,15-16H2,2H3,(H,30,31);3*1H
InChIKeyZBXWYLAKRZWUEA-UHFFFAOYSA-N
XLogP6.22
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.94
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hex-5-enyl-4-methylbenzimidazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoic acid;trihydrochloride?
The IUPAC name of 3-(1-hex-5-enyl-4-methylbenzimidazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoic acid;trihydrochloride (CID 174059890) is 3-(1-hex-5-enyl-4-methylbenzimidazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoic acid;trihydrochloride.
What is the SMILES notation for 3-(1-hex-5-enyl-4-methylbenzimidazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoic acid;trihydrochloride?
The canonical SMILES for 3-(1-hex-5-enyl-4-methylbenzimidazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoic acid;trihydrochloride is C=CCCCCn1cnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CNCC4)ccc21.Cl.Cl.Cl.
What is the InChIKey of 3-(1-hex-5-enyl-4-methylbenzimidazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoic acid;trihydrochloride?
The InChIKey is ZBXWYLAKRZWUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2.3ClH/c1-3-4-5-6-13-29-17-28-26-18(2)22(9-10-24(26)29)23(15-25(30)31)20-8-7-19-11-12-27-16-21(19)14-20;;;/h3,7-10,14,17,23,27H,1,4-6,11-13,15-16H2,2H3,(H,30,31);3*1H.
What are the key properties of 3-(1-hex-5-enyl-4-methylbenzimidazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoic acid;trihydrochloride?
3-(1-hex-5-enyl-4-methylbenzimidazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoic acid;trihydrochloride has a molecular weight of 526.94 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hex-5-enyl-4-methylbenzimidazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoic acid;trihydrochloride is sourced from PubChem (CID 174059890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).