(NE)-N-(3-pentadecyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine

C22H38N2O2 — CID 6364820

IUPAC(NE)-N-(3-pentadecyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine
SMILESCCCCCCCCCCCCCCCc1noc2c1/C(=N/O)CCC2
InChIInChI=1S/C22H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-22-19(23-25)17-15-18-21(22)26-24-20/h25H,2-18H2,1H3/b23-19+
InChIKeyRNLIKOTUPOSZCH-FCDQGJHFSA-N
MW362.56 g/mol
LogP6.82
Rot. Bonds14

About (NE)-N-(3-pentadecyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine

(NE)-N-(3-pentadecyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine (PubChem CID 6364820) has the molecular formula C22H38N2O2 and a molecular weight of 362.56 g/mol. Its IUPAC name is (NE)-N-(3-pentadecyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(3-pentadecyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine
PubChem CID6364820
Molecular FormulaC22H38N2O2
Molecular Weight362.56 g/mol
Exact Mass362.29
IUPAC Name(NE)-N-(3-pentadecyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine
SMILESCCCCCCCCCCCCCCCc1noc2c1/C(=N/O)CCC2
InChIInChI=1S/C22H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-22-19(23-25)17-15-18-21(22)26-24-20/h25H,2-18H2,1H3/b23-19+
InChIKeyRNLIKOTUPOSZCH-FCDQGJHFSA-N
XLogP6.82
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-(3-pentadecyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(3-pentadecyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine (CID 6364820) is (NE)-N-(3-pentadecyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(3-pentadecyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(3-pentadecyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine is CCCCCCCCCCCCCCCc1noc2c1/C(=N/O)CCC2.
What is the InChIKey of (NE)-N-(3-pentadecyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine?
The InChIKey is RNLIKOTUPOSZCH-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-22-19(23-25)17-15-18-21(22)26-24-20/h25H,2-18H2,1H3/b23-19+.
What are the key properties of (NE)-N-(3-pentadecyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine?
(NE)-N-(3-pentadecyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine has a molecular weight of 362.56 g/mol, XLogP of 6.82, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(3-pentadecyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine is sourced from PubChem (CID 6364820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).