N'-[1-(1H-benzimidazol-2-yl)-2-(2-trimethylsilylethoxy)ethyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

C27H41N5OSi — CID 91358046

IUPACN'-[1-(1H-benzimidazol-2-yl)-2-(2-trimethylsilylethoxy)ethyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
SMILESC[Si](C)(C)CCOCC(c1nc2ccccc2[nH]1)N(CCCCN)C1CCCc2cccnc21
InChIInChI=1S/C27H41N5OSi/c1-34(2,3)19-18-33-20-25(27-30-22-12-4-5-13-23(22)31-27)32(17-7-6-15-28)24-14-8-10-21-11-9-16-29-26(21)24/h4-5,9,11-13,16,24-25H,6-8,10,14-15,17-20,28H2,1-3H3,(H,30,31)
InChIKeyJATLROSAVOGJNZ-UHFFFAOYSA-N
MW479.75 g/mol
LogP5.47
Rot. Bonds12

About N'-[1-(1H-benzimidazol-2-yl)-2-(2-trimethylsilylethoxy)ethyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

N'-[1-(1H-benzimidazol-2-yl)-2-(2-trimethylsilylethoxy)ethyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (PubChem CID 91358046) has the molecular formula C27H41N5OSi and a molecular weight of 479.75 g/mol. Its IUPAC name is N'-[1-(1H-benzimidazol-2-yl)-2-(2-trimethylsilylethoxy)ethyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[1-(1H-benzimidazol-2-yl)-2-(2-trimethylsilylethoxy)ethyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
PubChem CID91358046
Molecular FormulaC27H41N5OSi
Molecular Weight479.75 g/mol
Exact Mass479.31
IUPAC NameN'-[1-(1H-benzimidazol-2-yl)-2-(2-trimethylsilylethoxy)ethyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
SMILESC[Si](C)(C)CCOCC(c1nc2ccccc2[nH]1)N(CCCCN)C1CCCc2cccnc21
InChIInChI=1S/C27H41N5OSi/c1-34(2,3)19-18-33-20-25(27-30-22-12-4-5-13-23(22)31-27)32(17-7-6-15-28)24-14-8-10-21-11-9-16-29-26(21)24/h4-5,9,11-13,16,24-25H,6-8,10,14-15,17-20,28H2,1-3H3,(H,30,31)
InChIKeyJATLROSAVOGJNZ-UHFFFAOYSA-N
XLogP5.47
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.75
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(1H-benzimidazol-2-yl)-2-(2-trimethylsilylethoxy)ethyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The IUPAC name of N'-[1-(1H-benzimidazol-2-yl)-2-(2-trimethylsilylethoxy)ethyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (CID 91358046) is N'-[1-(1H-benzimidazol-2-yl)-2-(2-trimethylsilylethoxy)ethyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine.
What is the SMILES notation for N'-[1-(1H-benzimidazol-2-yl)-2-(2-trimethylsilylethoxy)ethyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The canonical SMILES for N'-[1-(1H-benzimidazol-2-yl)-2-(2-trimethylsilylethoxy)ethyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is C[Si](C)(C)CCOCC(c1nc2ccccc2[nH]1)N(CCCCN)C1CCCc2cccnc21.
What is the InChIKey of N'-[1-(1H-benzimidazol-2-yl)-2-(2-trimethylsilylethoxy)ethyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
The InChIKey is JATLROSAVOGJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5OSi/c1-34(2,3)19-18-33-20-25(27-30-22-12-4-5-13-23(22)31-27)32(17-7-6-15-28)24-14-8-10-21-11-9-16-29-26(21)24/h4-5,9,11-13,16,24-25H,6-8,10,14-15,17-20,28H2,1-3H3,(H,30,31).
What are the key properties of N'-[1-(1H-benzimidazol-2-yl)-2-(2-trimethylsilylethoxy)ethyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine?
N'-[1-(1H-benzimidazol-2-yl)-2-(2-trimethylsilylethoxy)ethyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine has a molecular weight of 479.75 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(1H-benzimidazol-2-yl)-2-(2-trimethylsilylethoxy)ethyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine is sourced from PubChem (CID 91358046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).