1'-hexadecyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]

C34H48N2O3 — CID 3104863

IUPAC1'-hexadecyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCCCCCCCCCCCCCCCCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C34H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-35-31-21-18-17-20-30(31)33(2,3)34(35)25-24-28-27-29(36(37)38)22-23-32(28)39-34/h17-18,20-25,27H,4-16,19,26H2,1-3H3
InChIKeyUTKQYACBDGXDMC-UHFFFAOYSA-N
MW532.77 g/mol
LogP9.98
Rot. Bonds16

About 1'-hexadecyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]

1'-hexadecyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 3104863) has the molecular formula C34H48N2O3 and a molecular weight of 532.77 g/mol. Its IUPAC name is 1'-hexadecyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Name1'-hexadecyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID3104863
Molecular FormulaC34H48N2O3
Molecular Weight532.77 g/mol
Exact Mass532.37
IUPAC Name1'-hexadecyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCCCCCCCCCCCCCCCCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C34H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-35-31-21-18-17-20-30(31)33(2,3)34(35)25-24-28-27-29(36(37)38)22-23-32(28)39-34/h17-18,20-25,27H,4-16,19,26H2,1-3H3
InChIKeyUTKQYACBDGXDMC-UHFFFAOYSA-N
XLogP9.98
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 59.98
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 1'-hexadecyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of 1'-hexadecyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 3104863) is 1'-hexadecyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for 1'-hexadecyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for 1'-hexadecyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] is CCCCCCCCCCCCCCCCN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 1'-hexadecyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is UTKQYACBDGXDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-35-31-21-18-17-20-30(31)33(2,3)34(35)25-24-28-27-29(36(37)38)22-23-32(28)39-34/h17-18,20-25,27H,4-16,19,26H2,1-3H3.
What are the key properties of 1'-hexadecyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]?
1'-hexadecyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 532.77 g/mol, XLogP of 9.98, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-hexadecyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 3104863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).