[2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury

C22H32HgNO — CID 177210315

IUPAC[2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury
SMILESC=C1C(NC(C)C)=C(CCCCC)C(=O)C([Hg])=C1C1C=C(C)CCC1
InChIInChI=1S/C22H32NO.Hg/c1-6-7-8-12-19-21(24)14-20(17(5)22(19)23-15(2)3)18-11-9-10-16(4)13-18;/h13,15,18,23H,5-12H2,1-4H3;
InChIKeyXUEUGRKKDQCCJF-UHFFFAOYSA-N
MW527.09 g/mol
LogP5.51
Rot. Bonds7

About [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury

[2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury (PubChem CID 177210315) has the molecular formula C22H32HgNO and a molecular weight of 527.09 g/mol. Its IUPAC name is [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury.

Molecular Properties

Compound Name[2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury
PubChem CID177210315
Molecular FormulaC22H32HgNO
Molecular Weight527.09 g/mol
Exact Mass528.22
IUPAC Name[2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury
SMILESC=C1C(NC(C)C)=C(CCCCC)C(=O)C([Hg])=C1C1C=C(C)CCC1
InChIInChI=1S/C22H32NO.Hg/c1-6-7-8-12-19-21(24)14-20(17(5)22(19)23-15(2)3)18-11-9-10-16(4)13-18;/h13,15,18,23H,5-12H2,1-4H3;
InChIKeyXUEUGRKKDQCCJF-UHFFFAOYSA-N
XLogP5.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.09
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury?
The IUPAC name of [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury (CID 177210315) is [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury.
What is the SMILES notation for [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury?
The canonical SMILES for [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury is C=C1C(NC(C)C)=C(CCCCC)C(=O)C([Hg])=C1C1C=C(C)CCC1.
What is the InChIKey of [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury?
The InChIKey is XUEUGRKKDQCCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32NO.Hg/c1-6-7-8-12-19-21(24)14-20(17(5)22(19)23-15(2)3)18-11-9-10-16(4)13-18;/h13,15,18,23H,5-12H2,1-4H3;.
What are the key properties of [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury?
[2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury has a molecular weight of 527.09 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylcyclohex-2-en-1-yl)-3-methylidene-6-oxo-5-pentyl-4-(propan-2-ylamino)cyclohexa-1,4-dien-1-yl]mercury is sourced from PubChem (CID 177210315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).