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

C36H52N2O3 — CID 2753205

IUPAC3',3'-dimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]
SMILESCCCCCCCCCCCCCCCCCCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C36H52N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-37-33-23-20-19-22-32(33)35(2,3)36(37)27-26-30-29-31(38(39)40)24-25-34(30)41-36/h19-20,22-27,29H,4-18,21,28H2,1-3H3
InChIKeyJATNMIPVKCXQQE-UHFFFAOYSA-N
MW560.82 g/mol
LogP10.76
Rot. Bonds18

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

3',3'-dimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole] (PubChem CID 2753205) has the molecular formula C36H52N2O3 and a molecular weight of 560.82 g/mol. Its IUPAC name is 3',3'-dimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole].

Molecular Properties

Compound Name3',3'-dimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]
PubChem CID2753205
Molecular FormulaC36H52N2O3
Molecular Weight560.82 g/mol
Exact Mass560.40
IUPAC Name3',3'-dimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]
SMILESCCCCCCCCCCCCCCCCCCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C36H52N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-37-33-23-20-19-22-32(33)35(2,3)36(37)27-26-30-29-31(38(39)40)24-25-34(30)41-36/h19-20,22-27,29H,4-18,21,28H2,1-3H3
InChIKeyJATNMIPVKCXQQE-UHFFFAOYSA-N
XLogP10.76
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3',3'-dimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]?
The IUPAC name of 3',3'-dimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole] (CID 2753205) is 3',3'-dimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole].
What is the SMILES notation for 3',3'-dimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]?
The canonical SMILES for 3',3'-dimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole] is CCCCCCCCCCCCCCCCCCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 3',3'-dimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]?
The InChIKey is JATNMIPVKCXQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-37-33-23-20-19-22-32(33)35(2,3)36(37)27-26-30-29-31(38(39)40)24-25-34(30)41-36/h19-20,22-27,29H,4-18,21,28H2,1-3H3.
What are the key properties of 3',3'-dimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole]?
3',3'-dimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole] has a molecular weight of 560.82 g/mol, XLogP of 10.76, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3'-dimethyl-6-nitro-1'-octadecylspiro[chromene-2,2'-indole] is sourced from PubChem (CID 2753205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).