2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate

C20H34N4O6S2 — CID 59502567

IUPAC2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate
SMILESO=C=NCCCCCCNC(=O)OCCSSCCOC(=O)NCCCCCCN=C=O
InChIInChI=1S/C20H34N4O6S2/c25-17-21-9-5-1-3-7-11-23-19(27)29-13-15-31-32-16-14-30-20(28)24-12-8-4-2-6-10-22-18-26/h1-16H2,(H,23,27)(H,24,28)
InChIKeyOGGOKRORKYGEEZ-UHFFFAOYSA-N
MW490.65 g/mol
LogP3.61
Rot. Bonds21

About 2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate

2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate (PubChem CID 59502567) has the molecular formula C20H34N4O6S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate.

Molecular Properties

Compound Name2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate
PubChem CID59502567
Molecular FormulaC20H34N4O6S2
Molecular Weight490.65 g/mol
Exact Mass490.19
IUPAC Name2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate
SMILESO=C=NCCCCCCNC(=O)OCCSSCCOC(=O)NCCCCCCN=C=O
InChIInChI=1S/C20H34N4O6S2/c25-17-21-9-5-1-3-7-11-23-19(27)29-13-15-31-32-16-14-30-20(28)24-12-8-4-2-6-10-22-18-26/h1-16H2,(H,23,27)(H,24,28)
InChIKeyOGGOKRORKYGEEZ-UHFFFAOYSA-N
XLogP3.61
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869
2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate
CID 134398370
dichloromethane;1,6-diisocyanatohexane;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-methoxyethyl N-(6-isocyanatohexyl)carbamate
CID 159237363
2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate
CID 159358632
[2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate
CID 121277798
2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 90087702
2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate
CID 145055399
3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea
CID 59554658
[2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate
CID 123541142
12-isocyanatododecylcarbamodithioic acid
CID 87691170
17-isocyanatoheptadecylcarbamodithioic acid
CID 87691151
22-isocyanatodocosylcarbamodithioic acid
CID 87691393

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate?
The IUPAC name of 2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate (CID 59502567) is 2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate.
What is the SMILES notation for 2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate?
The canonical SMILES for 2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate is O=C=NCCCCCCNC(=O)OCCSSCCOC(=O)NCCCCCCN=C=O.
What is the InChIKey of 2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate?
The InChIKey is OGGOKRORKYGEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O6S2/c25-17-21-9-5-1-3-7-11-23-19(27)29-13-15-31-32-16-14-30-20(28)24-12-8-4-2-6-10-22-18-26/h1-16H2,(H,23,27)(H,24,28).
What are the key properties of 2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate?
2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate has a molecular weight of 490.65 g/mol, XLogP of 3.61, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate is sourced from PubChem (CID 59502567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).