11-[6-(5-methanimidoyl-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid

C24H30N4O3 — CID 142911229

IUPAC11-[6-(5-methanimidoyl-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid
SMILES[H]/N=C/c1n[nH]nc1-c1ccc2cc(OCCCCCCCCCCC(=O)O)ccc2c1
InChIInChI=1S/C24H30N4O3/c25-17-22-24(27-28-26-22)20-11-10-19-16-21(13-12-18(19)15-20)31-14-8-6-4-2-1-3-5-7-9-23(29)30/h10-13,15-17,25H,1-9,14H2,(H,29,30)(H,26,27,28)/b25-17+
InChIKeyLOMBAMIDYRWTHD-KOEQRZSOSA-N
MW422.53 g/mol
LogP5.60
Rot. Bonds14

About 11-[6-(5-methanimidoyl-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid

11-[6-(5-methanimidoyl-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid (PubChem CID 142911229) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 11-[6-(5-methanimidoyl-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid.

Molecular Properties

Compound Name11-[6-(5-methanimidoyl-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid
PubChem CID142911229
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name11-[6-(5-methanimidoyl-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid
SMILES[H]/N=C/c1n[nH]nc1-c1ccc2cc(OCCCCCCCCCCC(=O)O)ccc2c1
InChIInChI=1S/C24H30N4O3/c25-17-22-24(27-28-26-22)20-11-10-19-16-21(13-12-18(19)15-20)31-14-8-6-4-2-1-3-5-7-9-23(29)30/h10-13,15-17,25H,1-9,14H2,(H,29,30)(H,26,27,28)/b25-17+
InChIKeyLOMBAMIDYRWTHD-KOEQRZSOSA-N
XLogP5.60
TPSA111.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(5-fluoro-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid
CID 163910182
2-[6-(2H-triazol-4-yl)naphthalen-2-yl]oxyacetic acid
CID 9921552
4-[4-(5-cyano-2H-triazol-4-yl)naphthalen-1-yl]oxybutanoic acid
CID 59122784
5-[6-(5-Cyano-1H-[1,2,3]triazol-4-yl)-naphthalen-2-yloxy]-pentanoic acid
CID 59993994
11-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid
CID 59993997
5-[6-(5-Cyano-1H-[1,2,3]triazol-4-yl)-naphthalen-2-yloxy]-pentanoic acid ethyl ester
CID 59994046
6-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyhexanoic acid
CID 59994109
2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioic acid
CID 59994113
2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioic acid
CID 59994115
diethyl 2-[3-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypropyl]propanedioate
CID 59994125
diethyl 2-[5-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxypentyl]propanedioate
CID 59994163
2-butan-2-yloxycarbonyl-7-[6-(5-cyano-2H-triazol-4-yl)naphthalen-2-yl]oxyheptanoic acid
CID 68911694

Frequently Asked Questions

What is the IUPAC name of 11-[6-(5-methanimidoyl-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid?
The IUPAC name of 11-[6-(5-methanimidoyl-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid (CID 142911229) is 11-[6-(5-methanimidoyl-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid.
What is the SMILES notation for 11-[6-(5-methanimidoyl-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid?
The canonical SMILES for 11-[6-(5-methanimidoyl-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid is [H]/N=C/c1n[nH]nc1-c1ccc2cc(OCCCCCCCCCCC(=O)O)ccc2c1.
What is the InChIKey of 11-[6-(5-methanimidoyl-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid?
The InChIKey is LOMBAMIDYRWTHD-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H30N4O3/c25-17-22-24(27-28-26-22)20-11-10-19-16-21(13-12-18(19)15-20)31-14-8-6-4-2-1-3-5-7-9-23(29)30/h10-13,15-17,25H,1-9,14H2,(H,29,30)(H,26,27,28)/b25-17+.
What are the key properties of 11-[6-(5-methanimidoyl-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid?
11-[6-(5-methanimidoyl-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid has a molecular weight of 422.53 g/mol, XLogP of 5.60, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-(5-methanimidoyl-2H-triazol-4-yl)naphthalen-2-yl]oxyundecanoic acid is sourced from PubChem (CID 142911229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).