3-naphthalen-2-yloxypropyl 3-[4-[(4-ethenylphenyl)methoxymethyl]-3-methyl-2H-triazol-1-yl]propane-1-sulfonate

C29H35N3O5S — CID 162270010

IUPAC3-naphthalen-2-yloxypropyl 3-[4-[(4-ethenylphenyl)methoxymethyl]-3-methyl-2H-triazol-1-yl]propane-1-sulfonate
SMILESC=Cc1ccc(COCC2=CN(CCCS(=O)(=O)OCCCOc3ccc4ccccc4c3)NN2C)cc1
InChIInChI=1S/C29H35N3O5S/c1-3-24-10-12-25(13-11-24)22-35-23-28-21-32(30-31(28)2)16-6-19-38(33,34)37-18-7-17-36-29-15-14-26-8-4-5-9-27(26)20-29/h3-5,8-15,20-21,30H,1,6-7,16-19,22-23H2,2H3
InChIKeyRKAUCYCHFWLLFP-UHFFFAOYSA-N
MW537.68 g/mol
LogP4.71
Rot. Bonds15

About 3-naphthalen-2-yloxypropyl 3-[4-[(4-ethenylphenyl)methoxymethyl]-3-methyl-2H-triazol-1-yl]propane-1-sulfonate

3-naphthalen-2-yloxypropyl 3-[4-[(4-ethenylphenyl)methoxymethyl]-3-methyl-2H-triazol-1-yl]propane-1-sulfonate (PubChem CID 162270010) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is 3-naphthalen-2-yloxypropyl 3-[4-[(4-ethenylphenyl)methoxymethyl]-3-methyl-2H-triazol-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-naphthalen-2-yloxypropyl 3-[4-[(4-ethenylphenyl)methoxymethyl]-3-methyl-2H-triazol-1-yl]propane-1-sulfonate
PubChem CID162270010
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC Name3-naphthalen-2-yloxypropyl 3-[4-[(4-ethenylphenyl)methoxymethyl]-3-methyl-2H-triazol-1-yl]propane-1-sulfonate
SMILESC=Cc1ccc(COCC2=CN(CCCS(=O)(=O)OCCCOc3ccc4ccccc4c3)NN2C)cc1
InChIInChI=1S/C29H35N3O5S/c1-3-24-10-12-25(13-11-24)22-35-23-28-21-32(30-31(28)2)16-6-19-38(33,34)37-18-7-17-36-29-15-14-26-8-4-5-9-27(26)20-29/h3-5,8-15,20-21,30H,1,6-7,16-19,22-23H2,2H3
InChIKeyRKAUCYCHFWLLFP-UHFFFAOYSA-N
XLogP4.71
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-yloxypropyl 3-[4-[(4-ethenylphenyl)methoxymethyl]-3-methyl-2H-triazol-1-yl]propane-1-sulfonate?
The IUPAC name of 3-naphthalen-2-yloxypropyl 3-[4-[(4-ethenylphenyl)methoxymethyl]-3-methyl-2H-triazol-1-yl]propane-1-sulfonate (CID 162270010) is 3-naphthalen-2-yloxypropyl 3-[4-[(4-ethenylphenyl)methoxymethyl]-3-methyl-2H-triazol-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-naphthalen-2-yloxypropyl 3-[4-[(4-ethenylphenyl)methoxymethyl]-3-methyl-2H-triazol-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-naphthalen-2-yloxypropyl 3-[4-[(4-ethenylphenyl)methoxymethyl]-3-methyl-2H-triazol-1-yl]propane-1-sulfonate is C=Cc1ccc(COCC2=CN(CCCS(=O)(=O)OCCCOc3ccc4ccccc4c3)NN2C)cc1.
What is the InChIKey of 3-naphthalen-2-yloxypropyl 3-[4-[(4-ethenylphenyl)methoxymethyl]-3-methyl-2H-triazol-1-yl]propane-1-sulfonate?
The InChIKey is RKAUCYCHFWLLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-3-24-10-12-25(13-11-24)22-35-23-28-21-32(30-31(28)2)16-6-19-38(33,34)37-18-7-17-36-29-15-14-26-8-4-5-9-27(26)20-29/h3-5,8-15,20-21,30H,1,6-7,16-19,22-23H2,2H3.
What are the key properties of 3-naphthalen-2-yloxypropyl 3-[4-[(4-ethenylphenyl)methoxymethyl]-3-methyl-2H-triazol-1-yl]propane-1-sulfonate?
3-naphthalen-2-yloxypropyl 3-[4-[(4-ethenylphenyl)methoxymethyl]-3-methyl-2H-triazol-1-yl]propane-1-sulfonate has a molecular weight of 537.68 g/mol, XLogP of 4.71, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-yloxypropyl 3-[4-[(4-ethenylphenyl)methoxymethyl]-3-methyl-2H-triazol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 162270010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).