N',3-dihydroxy-4-naphthalen-1-yloxybutanimidamide;octadecanoic acid

C32H52N2O5 — CID 173408797

IUPACN',3-dihydroxy-4-naphthalen-1-yloxybutanimidamide;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.NC(CC(O)COc1cccc2ccccc12)=NO
InChIInChI=1S/C18H36O2.C14H16N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;15-14(16-18)8-11(17)9-19-13-7-3-5-10-4-1-2-6-12(10)13/h2-17H2,1H3,(H,19,20);1-7,11,17-18H,8-9H2,(H2,15,16)
InChIKeyXHICJNQWDQYRNU-UHFFFAOYSA-N
MW544.78 g/mol
LogP8.05
Rot. Bonds21

About N',3-dihydroxy-4-naphthalen-1-yloxybutanimidamide;octadecanoic acid

N',3-dihydroxy-4-naphthalen-1-yloxybutanimidamide;octadecanoic acid (PubChem CID 173408797) has the molecular formula C32H52N2O5 and a molecular weight of 544.78 g/mol. Its IUPAC name is N',3-dihydroxy-4-naphthalen-1-yloxybutanimidamide;octadecanoic acid.

Molecular Properties

Compound NameN',3-dihydroxy-4-naphthalen-1-yloxybutanimidamide;octadecanoic acid
PubChem CID173408797
Molecular FormulaC32H52N2O5
Molecular Weight544.78 g/mol
Exact Mass544.39
IUPAC NameN',3-dihydroxy-4-naphthalen-1-yloxybutanimidamide;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.NC(CC(O)COc1cccc2ccccc12)=NO
InChIInChI=1S/C18H36O2.C14H16N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;15-14(16-18)8-11(17)9-19-13-7-3-5-10-4-1-2-6-12(10)13/h2-17H2,1H3,(H,19,20);1-7,11,17-18H,8-9H2,(H2,15,16)
InChIKeyXHICJNQWDQYRNU-UHFFFAOYSA-N
XLogP8.05
TPSA125.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 58.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;octadecanoic acid
CID 70496276
1-naphthalen-1-yloxyundecan-2-ol
CID 2793899
2-naphthalen-1-yloxyethyl octadecanoate
CID 154105287
decanoic acid;pyrene
CID 87535233
pyrene;tetradecanoic acid
CID 161467828
methyl 4-hydroxy-2-methylidene-5-naphthalen-1-yloxypentanoate
CID 174959812
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
3-[[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]amino]propanoic acid
CID 122018992
4-amino-1-naphthalen-1-yloxybutan-2-ol
CID 86215876
1-ethyl-3-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]urea
CID 95281049
naphthalen-1-yl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 24881381
ethane;(2-hydroxy-3-naphthalen-1-yloxypropyl) naphthalene-1-carboxylate;(2-hydroxy-3-phenoxypropyl) naphthalene-1-carboxylate;propane
CID 167639567

Frequently Asked Questions

What is the IUPAC name of N',3-dihydroxy-4-naphthalen-1-yloxybutanimidamide;octadecanoic acid?
The IUPAC name of N',3-dihydroxy-4-naphthalen-1-yloxybutanimidamide;octadecanoic acid (CID 173408797) is N',3-dihydroxy-4-naphthalen-1-yloxybutanimidamide;octadecanoic acid.
What is the SMILES notation for N',3-dihydroxy-4-naphthalen-1-yloxybutanimidamide;octadecanoic acid?
The canonical SMILES for N',3-dihydroxy-4-naphthalen-1-yloxybutanimidamide;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.NC(CC(O)COc1cccc2ccccc12)=NO.
What is the InChIKey of N',3-dihydroxy-4-naphthalen-1-yloxybutanimidamide;octadecanoic acid?
The InChIKey is XHICJNQWDQYRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C14H16N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;15-14(16-18)8-11(17)9-19-13-7-3-5-10-4-1-2-6-12(10)13/h2-17H2,1H3,(H,19,20);1-7,11,17-18H,8-9H2,(H2,15,16).
What are the key properties of N',3-dihydroxy-4-naphthalen-1-yloxybutanimidamide;octadecanoic acid?
N',3-dihydroxy-4-naphthalen-1-yloxybutanimidamide;octadecanoic acid has a molecular weight of 544.78 g/mol, XLogP of 8.05, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',3-dihydroxy-4-naphthalen-1-yloxybutanimidamide;octadecanoic acid is sourced from PubChem (CID 173408797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).