9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl N-dodecylcarbamate

C36H50N2O3 — CID 88786718

IUPAC9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl N-dodecylcarbamate
SMILESCCCCCCCCCCCCNC(=O)OCC.OCCCCC#CC#CCn1c2ccccc2c2ccccc21
InChIInChI=1S/C21H19NO.C15H31NO2/c23-17-11-5-3-1-2-4-10-16-22-20-14-8-6-12-18(20)19-13-7-9-15-21(19)22;1-3-5-6-7-8-9-10-11-12-13-14-16-15(17)18-4-2/h6-9,12-15,23H,3,5,11,16-17H2;3-14H2,1-2H3,(H,16,17)
InChIKeyPNRAUCOWUNXFPD-UHFFFAOYSA-N
MW558.81 g/mol
LogP8.62
Rot. Bonds16

About 9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl N-dodecylcarbamate

9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl N-dodecylcarbamate (PubChem CID 88786718) has the molecular formula C36H50N2O3 and a molecular weight of 558.81 g/mol. Its IUPAC name is 9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl N-dodecylcarbamate.

Molecular Properties

Compound Name9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl N-dodecylcarbamate
PubChem CID88786718
Molecular FormulaC36H50N2O3
Molecular Weight558.81 g/mol
Exact Mass558.38
IUPAC Name9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl N-dodecylcarbamate
SMILESCCCCCCCCCCCCNC(=O)OCC.OCCCCC#CC#CCn1c2ccccc2c2ccccc21
InChIInChI=1S/C21H19NO.C15H31NO2/c23-17-11-5-3-1-2-4-10-16-22-20-14-8-6-12-18(20)19-13-7-9-15-21(19)22;1-3-5-6-7-8-9-10-11-12-13-14-16-15(17)18-4-2/h6-9,12-15,23H,3,5,11,16-17H2;3-14H2,1-2H3,(H,16,17)
InChIKeyPNRAUCOWUNXFPD-UHFFFAOYSA-N
XLogP8.62
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.81
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl N-dodecylcarbamate?
The IUPAC name of 9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl N-dodecylcarbamate (CID 88786718) is 9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl N-dodecylcarbamate.
What is the SMILES notation for 9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl N-dodecylcarbamate?
The canonical SMILES for 9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl N-dodecylcarbamate is CCCCCCCCCCCCNC(=O)OCC.OCCCCC#CC#CCn1c2ccccc2c2ccccc21.
What is the InChIKey of 9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl N-dodecylcarbamate?
The InChIKey is PNRAUCOWUNXFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO.C15H31NO2/c23-17-11-5-3-1-2-4-10-16-22-20-14-8-6-12-18(20)19-13-7-9-15-21(19)22;1-3-5-6-7-8-9-10-11-12-13-14-16-15(17)18-4-2/h6-9,12-15,23H,3,5,11,16-17H2;3-14H2,1-2H3,(H,16,17).
What are the key properties of 9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl N-dodecylcarbamate?
9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl N-dodecylcarbamate has a molecular weight of 558.81 g/mol, XLogP of 8.62, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl N-dodecylcarbamate is sourced from PubChem (CID 88786718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).