[2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate

C43H70N8O14 — CID 123541142

IUPAC[2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate
SMILESCC(C=O)(COC(=O)NCCCCCCN=C=O)COC(=O)NCCCCCCN=C=O.CCC(C=O)(COC(=O)NCCCCCCN=C=O)COC(=O)NCCCCCCN=C=O
InChIInChI=1S/C22H36N4O7.C21H34N4O7/c1-2-22(15-27,16-32-20(30)25-13-9-5-3-7-11-23-18-28)17-33-21(31)26-14-10-6-4-8-12-24-19-29;1-21(14-26,15-31-19(29)24-12-8-4-2-6-10-22-17-27)16-32-20(30)25-13-9-5-3-7-11-23-18-28/h15H,2-14,16-17H2,1H3,(H,25,30)(H,26,31);14H,2-13,15-16H2,1H3,(H,24,29)(H,25,30)
InChIKeyNHQRSXSIQQBQSF-UHFFFAOYSA-N
MW923.07 g/mol
LogP5.26
Rot. Bonds39

About [2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate

[2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate (PubChem CID 123541142) has the molecular formula C43H70N8O14 and a molecular weight of 923.07 g/mol. Its IUPAC name is [2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate.

Molecular Properties

Compound Name[2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate
PubChem CID123541142
Molecular FormulaC43H70N8O14
Molecular Weight923.07 g/mol
Exact Mass922.50
IUPAC Name[2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate
SMILESCC(C=O)(COC(=O)NCCCCCCN=C=O)COC(=O)NCCCCCCN=C=O.CCC(C=O)(COC(=O)NCCCCCCN=C=O)COC(=O)NCCCCCCN=C=O
InChIInChI=1S/C22H36N4O7.C21H34N4O7/c1-2-22(15-27,16-32-20(30)25-13-9-5-3-7-11-23-18-28)17-33-21(31)26-14-10-6-4-8-12-24-19-29;1-21(14-26,15-31-19(29)24-12-8-4-2-6-10-22-17-27)16-32-20(30)25-13-9-5-3-7-11-23-18-28/h15H,2-14,16-17H2,1H3,(H,25,30)(H,26,31);14H,2-13,15-16H2,1H3,(H,24,29)(H,25,30)
InChIKeyNHQRSXSIQQBQSF-UHFFFAOYSA-N
XLogP5.26
TPSA305.18 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.07
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze [2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate
CID 145055399
ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869
2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate
CID 59502567
2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate
CID 134398370
[2-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate
CID 156510660
[2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate
CID 121277798
2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate
CID 159358632
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
3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea
CID 59554658
2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 90087702
methyl N-[6-[[8-isocyanato-2-(isocyanatocarbamoyl)octanoyl]amino]hexyl]carbamate
CID 161037647
deuterium monohydride;1,3-diisocyanatopropane;dimethyl carbonate;hexane-1,6-diamine;methane;methyl N-[6-(methoxycarbonylamino)hexyl]carbamate;hydrate
CID 161076549

Frequently Asked Questions

What is the IUPAC name of [2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate?
The IUPAC name of [2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate (CID 123541142) is [2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate.
What is the SMILES notation for [2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate?
The canonical SMILES for [2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate is CC(C=O)(COC(=O)NCCCCCCN=C=O)COC(=O)NCCCCCCN=C=O.CCC(C=O)(COC(=O)NCCCCCCN=C=O)COC(=O)NCCCCCCN=C=O.
What is the InChIKey of [2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate?
The InChIKey is NHQRSXSIQQBQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O7.C21H34N4O7/c1-2-22(15-27,16-32-20(30)25-13-9-5-3-7-11-23-18-28)17-33-21(31)26-14-10-6-4-8-12-24-19-29;1-21(14-26,15-31-19(29)24-12-8-4-2-6-10-22-17-27)16-32-20(30)25-13-9-5-3-7-11-23-18-28/h15H,2-14,16-17H2,1H3,(H,25,30)(H,26,31);14H,2-13,15-16H2,1H3,(H,24,29)(H,25,30).
What are the key properties of [2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate?
[2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate has a molecular weight of 923.07 g/mol, XLogP of 5.26, 39 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate is sourced from PubChem (CID 123541142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).