cadmium;(9Z,11Z)-1-(5-methoxy-3-piperidin-1-id-4-ylindol-1-yl)heptadeca-9,11-dien-1-one

C31H45CdN2O2- — CID 166138468

IUPACcadmium;(9Z,11Z)-1-(5-methoxy-3-piperidin-1-id-4-ylindol-1-yl)heptadeca-9,11-dien-1-one
SMILESCCCCC/C=C\C=C/CCCCCCCC(=O)n1cc(C2CC[N-]CC2)c2cc(OC)ccc21.[Cd]
InChIInChI=1S/C31H45N2O2.Cd/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(34)33-25-29(26-20-22-32-23-21-26)28-24-27(35-2)18-19-30(28)33;/h7-10,18-19,24-26H,3-6,11-17,20-23H2,1-2H3;/q-1;/b8-7-,10-9-;
InChIKeyXEEMCYVUZVDKNT-CGGPWJJTSA-N
MW590.13 g/mol
LogP8.96
Rot. Bonds15

About cadmium;(9Z,11Z)-1-(5-methoxy-3-piperidin-1-id-4-ylindol-1-yl)heptadeca-9,11-dien-1-one

cadmium;(9Z,11Z)-1-(5-methoxy-3-piperidin-1-id-4-ylindol-1-yl)heptadeca-9,11-dien-1-one (PubChem CID 166138468) has the molecular formula C31H45CdN2O2- and a molecular weight of 590.13 g/mol. Its IUPAC name is cadmium;(9Z,11Z)-1-(5-methoxy-3-piperidin-1-id-4-ylindol-1-yl)heptadeca-9,11-dien-1-one.

Molecular Properties

Compound Namecadmium;(9Z,11Z)-1-(5-methoxy-3-piperidin-1-id-4-ylindol-1-yl)heptadeca-9,11-dien-1-one
PubChem CID166138468
Molecular FormulaC31H45CdN2O2-
Molecular Weight590.13 g/mol
Exact Mass591.25
IUPAC Namecadmium;(9Z,11Z)-1-(5-methoxy-3-piperidin-1-id-4-ylindol-1-yl)heptadeca-9,11-dien-1-one
SMILESCCCCC/C=C\C=C/CCCCCCCC(=O)n1cc(C2CC[N-]CC2)c2cc(OC)ccc21.[Cd]
InChIInChI=1S/C31H45N2O2.Cd/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(34)33-25-29(26-20-22-32-23-21-26)28-24-27(35-2)18-19-30(28)33;/h7-10,18-19,24-26H,3-6,11-17,20-23H2,1-2H3;/q-1;/b8-7-,10-9-;
InChIKeyXEEMCYVUZVDKNT-CGGPWJJTSA-N
XLogP8.96
TPSA45.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.13
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cadmium;(9Z,11Z)-1-(5-methoxy-3-piperidin-1-id-4-ylindol-1-yl)heptadeca-9,11-dien-1-one?
The IUPAC name of cadmium;(9Z,11Z)-1-(5-methoxy-3-piperidin-1-id-4-ylindol-1-yl)heptadeca-9,11-dien-1-one (CID 166138468) is cadmium;(9Z,11Z)-1-(5-methoxy-3-piperidin-1-id-4-ylindol-1-yl)heptadeca-9,11-dien-1-one.
What is the SMILES notation for cadmium;(9Z,11Z)-1-(5-methoxy-3-piperidin-1-id-4-ylindol-1-yl)heptadeca-9,11-dien-1-one?
The canonical SMILES for cadmium;(9Z,11Z)-1-(5-methoxy-3-piperidin-1-id-4-ylindol-1-yl)heptadeca-9,11-dien-1-one is CCCCC/C=C\C=C/CCCCCCCC(=O)n1cc(C2CC[N-]CC2)c2cc(OC)ccc21.[Cd].
What is the InChIKey of cadmium;(9Z,11Z)-1-(5-methoxy-3-piperidin-1-id-4-ylindol-1-yl)heptadeca-9,11-dien-1-one?
The InChIKey is XEEMCYVUZVDKNT-CGGPWJJTSA-N. The full InChI is InChI=1S/C31H45N2O2.Cd/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(34)33-25-29(26-20-22-32-23-21-26)28-24-27(35-2)18-19-30(28)33;/h7-10,18-19,24-26H,3-6,11-17,20-23H2,1-2H3;/q-1;/b8-7-,10-9-;.
What are the key properties of cadmium;(9Z,11Z)-1-(5-methoxy-3-piperidin-1-id-4-ylindol-1-yl)heptadeca-9,11-dien-1-one?
cadmium;(9Z,11Z)-1-(5-methoxy-3-piperidin-1-id-4-ylindol-1-yl)heptadeca-9,11-dien-1-one has a molecular weight of 590.13 g/mol, XLogP of 8.96, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium;(9Z,11Z)-1-(5-methoxy-3-piperidin-1-id-4-ylindol-1-yl)heptadeca-9,11-dien-1-one is sourced from PubChem (CID 166138468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).