N-hydroxy-39-isocyanatononatriacontanamide

C40H78N2O3 — CID 87682170

IUPACN-hydroxy-39-isocyanatononatriacontanamide
SMILESO=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NO
InChIInChI=1S/C40H78N2O3/c43-39-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(44)42-45/h45H,1-38H2,(H,42,44)
InChIKeyMRRSPRLEJLAKSH-UHFFFAOYSA-N
MW635.08 g/mol
LogP13.26
Rot. Bonds39

About N-hydroxy-39-isocyanatononatriacontanamide

N-hydroxy-39-isocyanatononatriacontanamide (PubChem CID 87682170) has the molecular formula C40H78N2O3 and a molecular weight of 635.08 g/mol. Its IUPAC name is N-hydroxy-39-isocyanatononatriacontanamide.

Molecular Properties

Compound NameN-hydroxy-39-isocyanatononatriacontanamide
PubChem CID87682170
Molecular FormulaC40H78N2O3
Molecular Weight635.08 g/mol
Exact Mass634.60
IUPAC NameN-hydroxy-39-isocyanatononatriacontanamide
SMILESO=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NO
InChIInChI=1S/C40H78N2O3/c43-39-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(44)42-45/h45H,1-38H2,(H,42,44)
InChIKeyMRRSPRLEJLAKSH-UHFFFAOYSA-N
XLogP13.26
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.08
LogP ≤ 513.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,11-diisocyanatoundecan-6-one
CID 102249714
19-isocyanatononadecanoic acid
CID 87686800
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;propanedioic acid
CID 161161665
carbamoylurea;1,6-diisocyanatohexane
CID 160742694
N,16-dihydroxyhexadecanamide
CID 87686064
14-isocyanatotetradecan-1-ol
CID 87683620
9-isocyanatononan-1-ol
CID 87686288
13-(hydroxyamino)-13-oxotridecanoic acid
CID 21490419
20-(hydroxyamino)-20-oxoicosanoic acid
CID 87685101

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-39-isocyanatononatriacontanamide?
The IUPAC name of N-hydroxy-39-isocyanatononatriacontanamide (CID 87682170) is N-hydroxy-39-isocyanatononatriacontanamide.
What is the SMILES notation for N-hydroxy-39-isocyanatononatriacontanamide?
The canonical SMILES for N-hydroxy-39-isocyanatononatriacontanamide is O=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NO.
What is the InChIKey of N-hydroxy-39-isocyanatononatriacontanamide?
The InChIKey is MRRSPRLEJLAKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78N2O3/c43-39-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(44)42-45/h45H,1-38H2,(H,42,44).
What are the key properties of N-hydroxy-39-isocyanatononatriacontanamide?
N-hydroxy-39-isocyanatononatriacontanamide has a molecular weight of 635.08 g/mol, XLogP of 13.26, 39 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-39-isocyanatononatriacontanamide is sourced from PubChem (CID 87682170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).