benzotriazol-1-yl 6-(tritylamino)hexanoate

C31H30N4O2 — CID 10577031

IUPACbenzotriazol-1-yl 6-(tritylamino)hexanoate
SMILESO=C(CCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)On1nnc2ccccc21
InChIInChI=1S/C31H30N4O2/c36-30(37-35-29-22-13-12-21-28(29)33-34-35)23-11-4-14-24-32-31(25-15-5-1-6-16-25,26-17-7-2-8-18-26)27-19-9-3-10-20-27/h1-3,5-10,12-13,15-22,32H,4,11,14,23-24H2
InChIKeyHPBNQQPGFJVGKK-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.53
Rot. Bonds11

About benzotriazol-1-yl 6-(tritylamino)hexanoate

benzotriazol-1-yl 6-(tritylamino)hexanoate (PubChem CID 10577031) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is benzotriazol-1-yl 6-(tritylamino)hexanoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 6-(tritylamino)hexanoate
PubChem CID10577031
Molecular FormulaC31H30N4O2
Molecular Weight490.61 g/mol
Exact Mass490.24
IUPAC Namebenzotriazol-1-yl 6-(tritylamino)hexanoate
SMILESO=C(CCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)On1nnc2ccccc21
InChIInChI=1S/C31H30N4O2/c36-30(37-35-29-22-13-12-21-28(29)33-34-35)23-11-4-14-24-32-31(25-15-5-1-6-16-25,26-17-7-2-8-18-26)27-19-9-3-10-20-27/h1-3,5-10,12-13,15-22,32H,4,11,14,23-24H2
InChIKeyHPBNQQPGFJVGKK-UHFFFAOYSA-N
XLogP5.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 6-(tritylamino)hexanoate?
The IUPAC name of benzotriazol-1-yl 6-(tritylamino)hexanoate (CID 10577031) is benzotriazol-1-yl 6-(tritylamino)hexanoate.
What is the SMILES notation for benzotriazol-1-yl 6-(tritylamino)hexanoate?
The canonical SMILES for benzotriazol-1-yl 6-(tritylamino)hexanoate is O=C(CCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)On1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl 6-(tritylamino)hexanoate?
The InChIKey is HPBNQQPGFJVGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O2/c36-30(37-35-29-22-13-12-21-28(29)33-34-35)23-11-4-14-24-32-31(25-15-5-1-6-16-25,26-17-7-2-8-18-26)27-19-9-3-10-20-27/h1-3,5-10,12-13,15-22,32H,4,11,14,23-24H2.
What are the key properties of benzotriazol-1-yl 6-(tritylamino)hexanoate?
benzotriazol-1-yl 6-(tritylamino)hexanoate has a molecular weight of 490.61 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 6-(tritylamino)hexanoate is sourced from PubChem (CID 10577031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).