(NE)-N-[(1S,17E)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-ylidene]hydroxylamine

C27H29N3O — CID 10136352

About (NE)-N-[(1S,17E)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-ylidene]hydroxylamine

(NE)-N-[(1S,17E)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-ylidene]hydroxylamine (PubChem CID 10136352) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is (NE)-N-[(1S,17E)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-ylidene]hydroxylamine.

Molecular Properties

• Compound Name: (NE)-N-[(1S,17E)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-ylidene]hydroxylamine
• PubChem CID: 10136352
• Molecular Formula: C27H29N3O
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.23
• IUPAC Name: (NE)-N-[(1S,17E)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-ylidene]hydroxylamine
• SMILES: C[C@@]12CC3CC(=N\O)/C(=C/c4ccccc4)CC3CN1CCc1c2[nH]c2ccccc12
• InChI: InChI=1S/C27H29N3O/c1-27-16-20-15-25(29-31)19(13-18-7-3-2-4-8-18)14-21(20)17-30(27)12-11-23-22-9-5-6-10-24(22)28-26(23)27/h2-10,13,20-21,28,31H,11-12,14-17H2,1H3/b19-13+,29-25+/t20?,21?,27-/m0/s1
• InChIKey: MMBKFMSBDXYWQM-QHYPXWBRSA-N
• XLogP: 5.58
• TPSA: 51.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1S,17E)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-ylidene]hydroxylamine?

The IUPAC name of (NE)-N-[(1S,17E)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-ylidene]hydroxylamine (CID 10136352) is (NE)-N-[(1S,17E)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-ylidene]hydroxylamine.

What is the SMILES notation for (NE)-N-[(1S,17E)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-ylidene]hydroxylamine?

The canonical SMILES for (NE)-N-[(1S,17E)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-ylidene]hydroxylamine is C[C@@]12CC3CC(=N\O)/C(=C/c4ccccc4)CC3CN1CCc1c2[nH]c2ccccc12.

What is the InChIKey of (NE)-N-[(1S,17E)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-ylidene]hydroxylamine?

The InChIKey is MMBKFMSBDXYWQM-QHYPXWBRSA-N. The full InChI is InChI=1S/C27H29N3O/c1-27-16-20-15-25(29-31)19(13-18-7-3-2-4-8-18)14-21(20)17-30(27)12-11-23-22-9-5-6-10-24(22)28-26(23)27/h2-10,13,20-21,28,31H,11-12,14-17H2,1H3/b19-13+,29-25+/t20?,21?,27-/m0/s1.

What are the key properties of (NE)-N-[(1S,17E)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-ylidene]hydroxylamine?

(NE)-N-[(1S,17E)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-ylidene]hydroxylamine has a molecular weight of 411.55 g/mol, XLogP of 5.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[(1S,17E)-17-benzylidene-1-methyl-11,12,14,15,16,19,20,21-octahydro-3H-yohimban-18-ylidene]hydroxylamine is sourced from PubChem (CID 10136352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).