1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(3-methylbutan-2-yl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-propan-2-yltriazole

C36H66N6O2 — CID 130332954

IUPAC1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(3-methylbutan-2-yl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-propan-2-yltriazole
SMILESCC(C)c1cn(C(C)(C)CCOC(C)(C)CC2CCC(CC(C)(C)OCCC(C)(C)n3cc(C(C)C(C)C)nn3)CC2)nn1
InChIInChI=1S/C36H66N6O2/c1-26(2)28(5)32-25-42(40-38-32)34(8,9)19-21-44-36(12,13)23-30-16-14-29(15-17-30)22-35(10,11)43-20-18-33(6,7)41-24-31(27(3)4)37-39-41/h24-30H,14-23H2,1-13H3
InChIKeyMPUADRAWGSNRBG-UHFFFAOYSA-N
MW614.96 g/mol
LogP8.88
Rot. Bonds17

About 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(3-methylbutan-2-yl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-propan-2-yltriazole

1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(3-methylbutan-2-yl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-propan-2-yltriazole (PubChem CID 130332954) has the molecular formula C36H66N6O2 and a molecular weight of 614.96 g/mol. Its IUPAC name is 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(3-methylbutan-2-yl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-propan-2-yltriazole.

Molecular Properties

Compound Name1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(3-methylbutan-2-yl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-propan-2-yltriazole
PubChem CID130332954
Molecular FormulaC36H66N6O2
Molecular Weight614.96 g/mol
Exact Mass614.52
IUPAC Name1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(3-methylbutan-2-yl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-propan-2-yltriazole
SMILESCC(C)c1cn(C(C)(C)CCOC(C)(C)CC2CCC(CC(C)(C)OCCC(C)(C)n3cc(C(C)C(C)C)nn3)CC2)nn1
InChIInChI=1S/C36H66N6O2/c1-26(2)28(5)32-25-42(40-38-32)34(8,9)19-21-44-36(12,13)23-30-16-14-29(15-17-30)22-35(10,11)43-20-18-33(6,7)41-24-31(27(3)4)37-39-41/h24-30H,14-23H2,1-13H3
InChIKeyMPUADRAWGSNRBG-UHFFFAOYSA-N
XLogP8.88
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.96
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(3-methylbutan-2-yl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-propan-2-yltriazole?
The IUPAC name of 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(3-methylbutan-2-yl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-propan-2-yltriazole (CID 130332954) is 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(3-methylbutan-2-yl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-propan-2-yltriazole.
What is the SMILES notation for 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(3-methylbutan-2-yl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-propan-2-yltriazole?
The canonical SMILES for 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(3-methylbutan-2-yl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-propan-2-yltriazole is CC(C)c1cn(C(C)(C)CCOC(C)(C)CC2CCC(CC(C)(C)OCCC(C)(C)n3cc(C(C)C(C)C)nn3)CC2)nn1.
What is the InChIKey of 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(3-methylbutan-2-yl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-propan-2-yltriazole?
The InChIKey is MPUADRAWGSNRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66N6O2/c1-26(2)28(5)32-25-42(40-38-32)34(8,9)19-21-44-36(12,13)23-30-16-14-29(15-17-30)22-35(10,11)43-20-18-33(6,7)41-24-31(27(3)4)37-39-41/h24-30H,14-23H2,1-13H3.
What are the key properties of 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(3-methylbutan-2-yl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-propan-2-yltriazole?
1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(3-methylbutan-2-yl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-propan-2-yltriazole has a molecular weight of 614.96 g/mol, XLogP of 8.88, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[2-methyl-1-[4-[2-methyl-2-[3-methyl-3-[4-(3-methylbutan-2-yl)triazol-1-yl]butoxy]propyl]cyclohexyl]propan-2-yl]oxybutan-2-yl]-4-propan-2-yltriazole is sourced from PubChem (CID 130332954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).