(NE)-N-[(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2E)-2-hydroxyiminoethyl]but-2-enylidene]hydroxylamine

C20H32N2O2 — CID 46933820

IUPAC(NE)-N-[(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2E)-2-hydroxyiminoethyl]but-2-enylidene]hydroxylamine
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C=N/O)C/C=N/O
InChIInChI=1S/C20H32N2O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22-24)10-13-21-23/h7,13-14,17-18,23-24H,1,5-6,8-12H2,2-4H3/b16-7+,21-13+,22-14+/t17-,18-,20+/m0/s1
InChIKeyVCWSGZIUEXMLCB-RSLJXMQYSA-N
MW332.49 g/mol
LogP5.41
Rot. Bonds5

About (NE)-N-[(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2E)-2-hydroxyiminoethyl]but-2-enylidene]hydroxylamine

(NE)-N-[(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2E)-2-hydroxyiminoethyl]but-2-enylidene]hydroxylamine (PubChem CID 46933820) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (NE)-N-[(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2E)-2-hydroxyiminoethyl]but-2-enylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2E)-2-hydroxyiminoethyl]but-2-enylidene]hydroxylamine
PubChem CID46933820
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name(NE)-N-[(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2E)-2-hydroxyiminoethyl]but-2-enylidene]hydroxylamine
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C=N/O)C/C=N/O
InChIInChI=1S/C20H32N2O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22-24)10-13-21-23/h7,13-14,17-18,23-24H,1,5-6,8-12H2,2-4H3/b16-7+,21-13+,22-14+/t17-,18-,20+/m0/s1
InChIKeyVCWSGZIUEXMLCB-RSLJXMQYSA-N
XLogP5.41
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2E)-2-hydroxyiminoethyl]but-2-enylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2E)-2-hydroxyiminoethyl]but-2-enylidene]hydroxylamine (CID 46933820) is (NE)-N-[(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2E)-2-hydroxyiminoethyl]but-2-enylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2E)-2-hydroxyiminoethyl]but-2-enylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2E)-2-hydroxyiminoethyl]but-2-enylidene]hydroxylamine is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C=N/O)C/C=N/O.
What is the InChIKey of (NE)-N-[(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2E)-2-hydroxyiminoethyl]but-2-enylidene]hydroxylamine?
The InChIKey is VCWSGZIUEXMLCB-RSLJXMQYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22-24)10-13-21-23/h7,13-14,17-18,23-24H,1,5-6,8-12H2,2-4H3/b16-7+,21-13+,22-14+/t17-,18-,20+/m0/s1.
What are the key properties of (NE)-N-[(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2E)-2-hydroxyiminoethyl]but-2-enylidene]hydroxylamine?
(NE)-N-[(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2E)-2-hydroxyiminoethyl]but-2-enylidene]hydroxylamine has a molecular weight of 332.49 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-[(2E)-2-hydroxyiminoethyl]but-2-enylidene]hydroxylamine is sourced from PubChem (CID 46933820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).