(6-carbamoyloxy-6-triacontylhexatriacontyl) carbamate

C68H136N2O4 — CID 123442125

IUPAC(6-carbamoyloxy-6-triacontylhexatriacontyl) carbamate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)(CCCCCOC(N)=O)OC(N)=O
InChIInChI=1S/C68H136N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-58-62-68(74-67(70)72,64-60-57-61-65-73-66(69)71)63-59-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-65H2,1-2H3,(H2,69,71)(H2,70,72)
InChIKeyFJXMYDPPWOONKJ-UHFFFAOYSA-N
MW1045.85 g/mol
LogP24.14
Rot. Bonds65

About (6-carbamoyloxy-6-triacontylhexatriacontyl) carbamate

(6-carbamoyloxy-6-triacontylhexatriacontyl) carbamate (PubChem CID 123442125) has the molecular formula C68H136N2O4 and a molecular weight of 1045.85 g/mol. Its IUPAC name is (6-carbamoyloxy-6-triacontylhexatriacontyl) carbamate.

Molecular Properties

Compound Name(6-carbamoyloxy-6-triacontylhexatriacontyl) carbamate
PubChem CID123442125
Molecular FormulaC68H136N2O4
Molecular Weight1045.85 g/mol
Exact Mass1045.05
IUPAC Name(6-carbamoyloxy-6-triacontylhexatriacontyl) carbamate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)(CCCCCOC(N)=O)OC(N)=O
InChIInChI=1S/C68H136N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-58-62-68(74-67(70)72,64-60-57-61-65-73-66(69)71)63-59-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-65H2,1-2H3,(H2,69,71)(H2,70,72)
InChIKeyFJXMYDPPWOONKJ-UHFFFAOYSA-N
XLogP24.14
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds65
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.85
LogP ≤ 524.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octacosyl carbamate
CID 160925840
[10-carbamoyloxy-13-triethoxysilyl-10-(3-triethoxysilylpropyl)tridecyl] carbamate
CID 54112188
ethane;pentyl carbamate
CID 142339635
9-octyloctadecan-9-yl acetate
CID 87256953
13-dodecylpentacosan-13-yl acetate
CID 57064481
butyl carbamate;hydrochloride
CID 88609650
butyl carbamate;phosphane
CID 174948771
butyl carbamate;hydroiodide
CID 161347358
9-carbamoyloxynonyl carbamate
CID 87883969
octyl 2,2-dioctyldecanoate
CID 90110447
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
hexyl 2,2-dihexyloctanoate
CID 90110386

Frequently Asked Questions

What is the IUPAC name of (6-carbamoyloxy-6-triacontylhexatriacontyl) carbamate?
The IUPAC name of (6-carbamoyloxy-6-triacontylhexatriacontyl) carbamate (CID 123442125) is (6-carbamoyloxy-6-triacontylhexatriacontyl) carbamate.
What is the SMILES notation for (6-carbamoyloxy-6-triacontylhexatriacontyl) carbamate?
The canonical SMILES for (6-carbamoyloxy-6-triacontylhexatriacontyl) carbamate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)(CCCCCOC(N)=O)OC(N)=O.
What is the InChIKey of (6-carbamoyloxy-6-triacontylhexatriacontyl) carbamate?
The InChIKey is FJXMYDPPWOONKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H136N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-58-62-68(74-67(70)72,64-60-57-61-65-73-66(69)71)63-59-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-65H2,1-2H3,(H2,69,71)(H2,70,72).
What are the key properties of (6-carbamoyloxy-6-triacontylhexatriacontyl) carbamate?
(6-carbamoyloxy-6-triacontylhexatriacontyl) carbamate has a molecular weight of 1045.85 g/mol, XLogP of 24.14, 65 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamoyloxy-6-triacontylhexatriacontyl) carbamate is sourced from PubChem (CID 123442125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).