2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate

C30H52N6O9 — CID 145055399

IUPAC2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate
SMILESCCC(COC(=O)NCCCCCCN=C=O)(COC(=O)NCCCCCCN=C=O)COC(=O)NCCCCCCNC=O
InChIInChI=1S/C30H52N6O9/c1-2-30(21-43-27(40)34-18-12-6-3-9-15-31-24-37,22-44-28(41)35-19-13-7-4-10-16-32-25-38)23-45-29(42)36-20-14-8-5-11-17-33-26-39/h24H,2-23H2,1H3,(H,31,37)(H,34,40)(H,35,41)(H,36,42)
InChIKeyRRRJTYAXWMPJSR-UHFFFAOYSA-N
MW640.78 g/mol
LogP3.66
Rot. Bonds29

About 2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate

2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate (PubChem CID 145055399) has the molecular formula C30H52N6O9 and a molecular weight of 640.78 g/mol. Its IUPAC name is 2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate.

Molecular Properties

Compound Name2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate
PubChem CID145055399
Molecular FormulaC30H52N6O9
Molecular Weight640.78 g/mol
Exact Mass640.38
IUPAC Name2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate
SMILESCCC(COC(=O)NCCCCCCN=C=O)(COC(=O)NCCCCCCN=C=O)COC(=O)NCCCCCCNC=O
InChIInChI=1S/C30H52N6O9/c1-2-30(21-43-27(40)34-18-12-6-3-9-15-31-24-37,22-44-28(41)35-19-13-7-4-10-16-32-25-38)23-45-29(42)36-20-14-8-5-11-17-33-26-39/h24H,2-23H2,1H3,(H,31,37)(H,34,40)(H,35,41)(H,36,42)
InChIKeyRRRJTYAXWMPJSR-UHFFFAOYSA-N
XLogP3.66
TPSA202.95 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

[2-formyl-2-(6-isocyanatohexylcarbamoyloxymethyl)butyl] N-(6-isocyanatohexyl)carbamate;[2-formyl-3-(6-isocyanatohexylcarbamoyloxy)-2-methylpropyl] N-(6-isocyanatohexyl)carbamate
CID 123541142
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-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 170013040
[2-(7-isocyanatoheptylamino)-2-oxoethyl] N-[7-(carbonisocyanatidoylamino)heptyl]carbamate
CID 121277798
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-(dodecylcarbamoyloxymethyl)-2-methylbut-3-enyl] N-dodecylcarbamate
CID 156510660
2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate
CID 159358632
deuterium monohydride;1,3-diisocyanatopropane;dimethyl carbonate;hexane-1,6-diamine;methane;methyl N-[6-(methoxycarbonylamino)hexyl]carbamate;hydrate
CID 161076549
1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 159664397

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate?
The IUPAC name of 2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate (CID 145055399) is 2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate.
What is the SMILES notation for 2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate?
The canonical SMILES for 2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate is CCC(COC(=O)NCCCCCCN=C=O)(COC(=O)NCCCCCCN=C=O)COC(=O)NCCCCCCNC=O.
What is the InChIKey of 2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate?
The InChIKey is RRRJTYAXWMPJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N6O9/c1-2-30(21-43-27(40)34-18-12-6-3-9-15-31-24-37,22-44-28(41)35-19-13-7-4-10-16-32-25-38)23-45-29(42)36-20-14-8-5-11-17-33-26-39/h24H,2-23H2,1H3,(H,31,37)(H,34,40)(H,35,41)(H,36,42).
What are the key properties of 2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate?
2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate has a molecular weight of 640.78 g/mol, XLogP of 3.66, 29 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(6-isocyanatohexylcarbamoyloxymethyl)butyl N-(6-formamidohexyl)carbamate is sourced from PubChem (CID 145055399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).