benzotriazol-1-yl 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate

C27H36N6O8 — CID 123142820

IUPACbenzotriazol-1-yl 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate
SMILESCN1NN(OC(=O)OCCC(C)(C)OCCC(C)(C)OCCOC(=O)On2nnc3ccccc32)c2ccccc21
InChIInChI=1S/C27H36N6O8/c1-26(2,14-16-36-24(34)41-33-23-13-9-8-12-22(23)31(5)30-33)38-17-15-27(3,4)39-19-18-37-25(35)40-32-21-11-7-6-10-20(21)28-29-32/h6-13,30H,14-19H2,1-5H3
InChIKeyVKANYZYLVWYXED-UHFFFAOYSA-N
MW572.62 g/mol
LogP3.81
Rot. Bonds13

About benzotriazol-1-yl 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate

benzotriazol-1-yl 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate (PubChem CID 123142820) has the molecular formula C27H36N6O8 and a molecular weight of 572.62 g/mol. Its IUPAC name is benzotriazol-1-yl 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate.

Molecular Properties

Compound Namebenzotriazol-1-yl 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate
PubChem CID123142820
Molecular FormulaC27H36N6O8
Molecular Weight572.62 g/mol
Exact Mass572.26
IUPAC Namebenzotriazol-1-yl 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate
SMILESCN1NN(OC(=O)OCCC(C)(C)OCCC(C)(C)OCCOC(=O)On2nnc3ccccc32)c2ccccc21
InChIInChI=1S/C27H36N6O8/c1-26(2,14-16-36-24(34)41-33-23-13-9-8-12-22(23)31(5)30-33)38-17-15-27(3,4)39-19-18-37-25(35)40-32-21-11-7-6-10-20(21)28-29-32/h6-13,30H,14-19H2,1-5H3
InChIKeyVKANYZYLVWYXED-UHFFFAOYSA-N
XLogP3.81
TPSA138.74 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate?
The IUPAC name of benzotriazol-1-yl 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate (CID 123142820) is benzotriazol-1-yl 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate.
What is the SMILES notation for benzotriazol-1-yl 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate?
The canonical SMILES for benzotriazol-1-yl 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate is CN1NN(OC(=O)OCCC(C)(C)OCCC(C)(C)OCCOC(=O)On2nnc3ccccc32)c2ccccc21.
What is the InChIKey of benzotriazol-1-yl 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate?
The InChIKey is VKANYZYLVWYXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O8/c1-26(2,14-16-36-24(34)41-33-23-13-9-8-12-22(23)31(5)30-33)38-17-15-27(3,4)39-19-18-37-25(35)40-32-21-11-7-6-10-20(21)28-29-32/h6-13,30H,14-19H2,1-5H3.
What are the key properties of benzotriazol-1-yl 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate?
benzotriazol-1-yl 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate has a molecular weight of 572.62 g/mol, XLogP of 3.81, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate is sourced from PubChem (CID 123142820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).