9-carbazol-9-ylnona-5,7-diyn-1-ol;icosan-2-yl carbamate

C42H62N2O3 — CID 88786133

IUPAC9-carbazol-9-ylnona-5,7-diyn-1-ol;icosan-2-yl carbamate
SMILESCCCCCCCCCCCCCCCCCCC(C)OC(N)=O.OCCCCC#CC#CCn1c2ccccc2c2ccccc21
InChIInChI=1S/C21H43NO2.C21H19NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)24-21(22)23;23-17-11-5-3-1-2-4-10-16-22-20-14-8-6-12-18(20)19-13-7-9-15-21(19)22/h20H,3-19H2,1-2H3,(H2,22,23);6-9,12-15,23H,3,5,11,16-17H2
InChIKeyDFARHPWPNIGARI-UHFFFAOYSA-N
MW642.97 g/mol
LogP11.09
Rot. Bonds22

About 9-carbazol-9-ylnona-5,7-diyn-1-ol;icosan-2-yl carbamate

9-carbazol-9-ylnona-5,7-diyn-1-ol;icosan-2-yl carbamate (PubChem CID 88786133) has the molecular formula C42H62N2O3 and a molecular weight of 642.97 g/mol. Its IUPAC name is 9-carbazol-9-ylnona-5,7-diyn-1-ol;icosan-2-yl carbamate.

Molecular Properties

Compound Name9-carbazol-9-ylnona-5,7-diyn-1-ol;icosan-2-yl carbamate
PubChem CID88786133
Molecular FormulaC42H62N2O3
Molecular Weight642.97 g/mol
Exact Mass642.48
IUPAC Name9-carbazol-9-ylnona-5,7-diyn-1-ol;icosan-2-yl carbamate
SMILESCCCCCCCCCCCCCCCCCCC(C)OC(N)=O.OCCCCC#CC#CCn1c2ccccc2c2ccccc21
InChIInChI=1S/C21H43NO2.C21H19NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)24-21(22)23;23-17-11-5-3-1-2-4-10-16-22-20-14-8-6-12-18(20)19-13-7-9-15-21(19)22/h20H,3-19H2,1-2H3,(H2,22,23);6-9,12-15,23H,3,5,11,16-17H2
InChIKeyDFARHPWPNIGARI-UHFFFAOYSA-N
XLogP11.09
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.97
LogP ≤ 511.09
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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Related Compounds

9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl N-dodecylcarbamate
CID 88786718
9-carbazol-9-ylnona-5,7-diyn-1-ol;ethyl 2-(ethoxycarbonylamino)acetate
CID 88785771
dodecan-2-yl carbamate
CID 87166225
nonan-2-yl carbamate
CID 19093303
9-(10-carbazol-9-yldeca-4,6-diynyl)carbazole;9-(6-carbazol-9-ylhexa-2,4-diynyl)carbazole
CID 22759893
octan-2-yl naphthalene-1-carboxylate
CID 152706157
9-hexadecylcarbazole
CID 4166588
9-(2-decyltetradecyl)carbazole
CID 86094421
hexadeca-9,11-diyn-1-ol
CID 24975633
4-O-decan-2-yl 1-O-tridec-2-ynyl butanedioate
CID 91702016
[3-(hydroxymethyl)indol-1-yl] 2-methylhexadecanoate
CID 175399365
decan-2-yl 2-hydroxypropanoate
CID 118918104

Frequently Asked Questions

What is the IUPAC name of 9-carbazol-9-ylnona-5,7-diyn-1-ol;icosan-2-yl carbamate?
The IUPAC name of 9-carbazol-9-ylnona-5,7-diyn-1-ol;icosan-2-yl carbamate (CID 88786133) is 9-carbazol-9-ylnona-5,7-diyn-1-ol;icosan-2-yl carbamate.
What is the SMILES notation for 9-carbazol-9-ylnona-5,7-diyn-1-ol;icosan-2-yl carbamate?
The canonical SMILES for 9-carbazol-9-ylnona-5,7-diyn-1-ol;icosan-2-yl carbamate is CCCCCCCCCCCCCCCCCCC(C)OC(N)=O.OCCCCC#CC#CCn1c2ccccc2c2ccccc21.
What is the InChIKey of 9-carbazol-9-ylnona-5,7-diyn-1-ol;icosan-2-yl carbamate?
The InChIKey is DFARHPWPNIGARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO2.C21H19NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)24-21(22)23;23-17-11-5-3-1-2-4-10-16-22-20-14-8-6-12-18(20)19-13-7-9-15-21(19)22/h20H,3-19H2,1-2H3,(H2,22,23);6-9,12-15,23H,3,5,11,16-17H2.
What are the key properties of 9-carbazol-9-ylnona-5,7-diyn-1-ol;icosan-2-yl carbamate?
9-carbazol-9-ylnona-5,7-diyn-1-ol;icosan-2-yl carbamate has a molecular weight of 642.97 g/mol, XLogP of 11.09, 22 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;icosan-2-yl carbamate is sourced from PubChem (CID 88786133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).