6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]

C37H54N2O4 — CID 11734641

About 6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]

6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole] (PubChem CID 11734641) has the molecular formula C37H54N2O4 and a molecular weight of 590.85 g/mol. Its IUPAC name is 6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole].

Molecular Properties

• Compound Name: 6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]
• PubChem CID: 11734641
• Molecular Formula: C37H54N2O4
• Molecular Weight: 590.85 g/mol
• Exact Mass: 590.41
• IUPAC Name: 6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]
• SMILES: CCCCCCCCCCCCCCCCCCN1c2ccccc2C(C)(C)C12C=Cc1cc(OC)cc([N+](=O)[O-])c1O2
• InChI: InChI=1S/C37H54N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-38-33-24-21-20-23-32(33)36(2,3)37(38)26-25-30-28-31(42-4)29-34(39(40)41)35(30)43-37/h20-21,23-26,28-29H,5-19,22,27H2,1-4H3
• InChIKey: LFJRHADQTDPBFB-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 64.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.85
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]?

The IUPAC name of 6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole] (CID 11734641) is 6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole].

What is the SMILES notation for 6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]?

The canonical SMILES for 6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole] is CCCCCCCCCCCCCCCCCCN1c2ccccc2C(C)(C)C12C=Cc1cc(OC)cc([N+](=O)[O-])c1O2.

What is the InChIKey of 6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]?

The InChIKey is LFJRHADQTDPBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-38-33-24-21-20-23-32(33)36(2,3)37(38)26-25-30-28-31(42-4)29-34(39(40)41)35(30)43-37/h20-21,23-26,28-29H,5-19,22,27H2,1-4H3.

What are the key properties of 6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]?

6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole] has a molecular weight of 590.85 g/mol, XLogP of 10.76, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole] is sourced from PubChem (CID 11734641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).