(NE)-N-[(2Z,5Z,7Z,13Z,15Z,17E,18Z)-17-hydroxyimino-8,13-dimethyl-4-bicyclo[18.4.1]pentacosa-1(24),2,5,7,13,15,18,20,22-nonaen-9,11-diynylidene]hydroxylamine

C27H24N2O2 — CID 135704440

IUPAC(NE)-N-[(2Z,5Z,7Z,13Z,15Z,17E,18Z)-17-hydroxyimino-8,13-dimethyl-4-bicyclo[18.4.1]pentacosa-1(24),2,5,7,13,15,18,20,22-nonaen-9,11-diynylidene]hydroxylamine
SMILESC/C1=C/C=C\C(=N/O)\C=C\C2=CC=CC=C(/C=C/C(=N/O)/C=C/C=C(/C)C#CC#C1)C2
InChIInChI=1S/C27H24N2O2/c1-22-9-3-4-10-23(2)12-8-16-27(29-31)20-18-25-14-6-5-13-24(21-25)17-19-26(28-30)15-7-11-22/h5-8,11-20,30-31H,21H2,1-2H3/b15-7-,16-8-,19-17+,20-18+,22-11-,23-12-,28-26+,29-27+
InChIKeyHDZHGNYMHHRJNI-LZEJYZPHSA-N
MW408.50 g/mol
LogP5.60
Rot. Bonds

About (NE)-N-[(2Z,5Z,7Z,13Z,15Z,17E,18Z)-17-hydroxyimino-8,13-dimethyl-4-bicyclo[18.4.1]pentacosa-1(24),2,5,7,13,15,18,20,22-nonaen-9,11-diynylidene]hydroxylamine

(NE)-N-[(2Z,5Z,7Z,13Z,15Z,17E,18Z)-17-hydroxyimino-8,13-dimethyl-4-bicyclo[18.4.1]pentacosa-1(24),2,5,7,13,15,18,20,22-nonaen-9,11-diynylidene]hydroxylamine (PubChem CID 135704440) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is (NE)-N-[(2Z,5Z,7Z,13Z,15Z,17E,18Z)-17-hydroxyimino-8,13-dimethyl-4-bicyclo[18.4.1]pentacosa-1(24),2,5,7,13,15,18,20,22-nonaen-9,11-diynylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2Z,5Z,7Z,13Z,15Z,17E,18Z)-17-hydroxyimino-8,13-dimethyl-4-bicyclo[18.4.1]pentacosa-1(24),2,5,7,13,15,18,20,22-nonaen-9,11-diynylidene]hydroxylamine
PubChem CID135704440
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name(NE)-N-[(2Z,5Z,7Z,13Z,15Z,17E,18Z)-17-hydroxyimino-8,13-dimethyl-4-bicyclo[18.4.1]pentacosa-1(24),2,5,7,13,15,18,20,22-nonaen-9,11-diynylidene]hydroxylamine
SMILESC/C1=C/C=C\C(=N/O)\C=C\C2=CC=CC=C(/C=C/C(=N/O)/C=C/C=C(/C)C#CC#C1)C2
InChIInChI=1S/C27H24N2O2/c1-22-9-3-4-10-23(2)12-8-16-27(29-31)20-18-25-14-6-5-13-24(21-25)17-19-26(28-30)15-7-11-22/h5-8,11-20,30-31H,21H2,1-2H3/b15-7-,16-8-,19-17+,20-18+,22-11-,23-12-,28-26+,29-27+
InChIKeyHDZHGNYMHHRJNI-LZEJYZPHSA-N
XLogP5.60
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (NE)-N-[(2Z,5Z,7Z,13Z,15Z,17E,18Z)-17-hydroxyimino-8,13-dimethyl-4-bicyclo[18.4.1]pentacosa-1(24),2,5,7,13,15,18,20,22-nonaen-9,11-diynylidene]hydroxylamine with MolForge

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Related Compounds

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(2E,4E,6Z,14E,16E,18Z)-9,12-dichlorobicyclo[18.4.1]pentacosa-1(24),2,4,6,9,10,11,14,16,18,20,22-dodecaene-8,13-dione
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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2Z,5Z,7Z,13Z,15Z,17E,18Z)-17-hydroxyimino-8,13-dimethyl-4-bicyclo[18.4.1]pentacosa-1(24),2,5,7,13,15,18,20,22-nonaen-9,11-diynylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2Z,5Z,7Z,13Z,15Z,17E,18Z)-17-hydroxyimino-8,13-dimethyl-4-bicyclo[18.4.1]pentacosa-1(24),2,5,7,13,15,18,20,22-nonaen-9,11-diynylidene]hydroxylamine (CID 135704440) is (NE)-N-[(2Z,5Z,7Z,13Z,15Z,17E,18Z)-17-hydroxyimino-8,13-dimethyl-4-bicyclo[18.4.1]pentacosa-1(24),2,5,7,13,15,18,20,22-nonaen-9,11-diynylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2Z,5Z,7Z,13Z,15Z,17E,18Z)-17-hydroxyimino-8,13-dimethyl-4-bicyclo[18.4.1]pentacosa-1(24),2,5,7,13,15,18,20,22-nonaen-9,11-diynylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2Z,5Z,7Z,13Z,15Z,17E,18Z)-17-hydroxyimino-8,13-dimethyl-4-bicyclo[18.4.1]pentacosa-1(24),2,5,7,13,15,18,20,22-nonaen-9,11-diynylidene]hydroxylamine is C/C1=C/C=C\C(=N/O)\C=C\C2=CC=CC=C(/C=C/C(=N/O)/C=C/C=C(/C)C#CC#C1)C2.
What is the InChIKey of (NE)-N-[(2Z,5Z,7Z,13Z,15Z,17E,18Z)-17-hydroxyimino-8,13-dimethyl-4-bicyclo[18.4.1]pentacosa-1(24),2,5,7,13,15,18,20,22-nonaen-9,11-diynylidene]hydroxylamine?
The InChIKey is HDZHGNYMHHRJNI-LZEJYZPHSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-22-9-3-4-10-23(2)12-8-16-27(29-31)20-18-25-14-6-5-13-24(21-25)17-19-26(28-30)15-7-11-22/h5-8,11-20,30-31H,21H2,1-2H3/b15-7-,16-8-,19-17+,20-18+,22-11-,23-12-,28-26+,29-27+.
What are the key properties of (NE)-N-[(2Z,5Z,7Z,13Z,15Z,17E,18Z)-17-hydroxyimino-8,13-dimethyl-4-bicyclo[18.4.1]pentacosa-1(24),2,5,7,13,15,18,20,22-nonaen-9,11-diynylidene]hydroxylamine?
(NE)-N-[(2Z,5Z,7Z,13Z,15Z,17E,18Z)-17-hydroxyimino-8,13-dimethyl-4-bicyclo[18.4.1]pentacosa-1(24),2,5,7,13,15,18,20,22-nonaen-9,11-diynylidene]hydroxylamine has a molecular weight of 408.50 g/mol, XLogP of 5.60, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2Z,5Z,7Z,13Z,15Z,17E,18Z)-17-hydroxyimino-8,13-dimethyl-4-bicyclo[18.4.1]pentacosa-1(24),2,5,7,13,15,18,20,22-nonaen-9,11-diynylidene]hydroxylamine is sourced from PubChem (CID 135704440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).