4-(benzotriazol-1-ylmethylsulfanyl)-N-dodecyl-1-hydroxynaphthalene-2-carboxamide

C30H38N4O2S — CID 59109693

IUPAC4-(benzotriazol-1-ylmethylsulfanyl)-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)c1cc(SCn2nnc3ccccc32)c2ccccc2c1O
InChIInChI=1S/C30H38N4O2S/c1-2-3-4-5-6-7-8-9-10-15-20-31-30(36)25-21-28(23-16-11-12-17-24(23)29(25)35)37-22-34-27-19-14-13-18-26(27)32-33-34/h11-14,16-19,21,35H,2-10,15,20,22H2,1H3,(H,31,36)
InChIKeyIOWGSMRTVMRASQ-UHFFFAOYSA-N
MW518.73 g/mol
LogP7.69
Rot. Bonds15

About 4-(benzotriazol-1-ylmethylsulfanyl)-N-dodecyl-1-hydroxynaphthalene-2-carboxamide

4-(benzotriazol-1-ylmethylsulfanyl)-N-dodecyl-1-hydroxynaphthalene-2-carboxamide (PubChem CID 59109693) has the molecular formula C30H38N4O2S and a molecular weight of 518.73 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethylsulfanyl)-N-dodecyl-1-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethylsulfanyl)-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
PubChem CID59109693
Molecular FormulaC30H38N4O2S
Molecular Weight518.73 g/mol
Exact Mass518.27
IUPAC Name4-(benzotriazol-1-ylmethylsulfanyl)-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)c1cc(SCn2nnc3ccccc32)c2ccccc2c1O
InChIInChI=1S/C30H38N4O2S/c1-2-3-4-5-6-7-8-9-10-15-20-31-30(36)25-21-28(23-16-11-12-17-24(23)29(25)35)37-22-34-27-19-14-13-18-26(27)32-33-34/h11-14,16-19,21,35H,2-10,15,20,22H2,1H3,(H,31,36)
InChIKeyIOWGSMRTVMRASQ-UHFFFAOYSA-N
XLogP7.69
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethylsulfanyl)-N-dodecyl-1-hydroxynaphthalene-2-carboxamide?
The IUPAC name of 4-(benzotriazol-1-ylmethylsulfanyl)-N-dodecyl-1-hydroxynaphthalene-2-carboxamide (CID 59109693) is 4-(benzotriazol-1-ylmethylsulfanyl)-N-dodecyl-1-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-(benzotriazol-1-ylmethylsulfanyl)-N-dodecyl-1-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for 4-(benzotriazol-1-ylmethylsulfanyl)-N-dodecyl-1-hydroxynaphthalene-2-carboxamide is CCCCCCCCCCCCNC(=O)c1cc(SCn2nnc3ccccc32)c2ccccc2c1O.
What is the InChIKey of 4-(benzotriazol-1-ylmethylsulfanyl)-N-dodecyl-1-hydroxynaphthalene-2-carboxamide?
The InChIKey is IOWGSMRTVMRASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2S/c1-2-3-4-5-6-7-8-9-10-15-20-31-30(36)25-21-28(23-16-11-12-17-24(23)29(25)35)37-22-34-27-19-14-13-18-26(27)32-33-34/h11-14,16-19,21,35H,2-10,15,20,22H2,1H3,(H,31,36).
What are the key properties of 4-(benzotriazol-1-ylmethylsulfanyl)-N-dodecyl-1-hydroxynaphthalene-2-carboxamide?
4-(benzotriazol-1-ylmethylsulfanyl)-N-dodecyl-1-hydroxynaphthalene-2-carboxamide has a molecular weight of 518.73 g/mol, XLogP of 7.69, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethylsulfanyl)-N-dodecyl-1-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 59109693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).