4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamate

C34H54N4O6 — CID 139474799

IUPAC4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamate
SMILESO=C=NC1CCC(CC2CCC(NC(=O)OCCCCOC(=O)NC3CCC(CC4CCC(N=C=O)CC4)CC3)CC2)CC1
InChIInChI=1S/C34H54N4O6/c39-23-35-29-11-3-25(4-12-29)21-27-7-15-31(16-8-27)37-33(41)43-19-1-2-20-44-34(42)38-32-17-9-28(10-18-32)22-26-5-13-30(14-6-26)36-24-40/h25-32H,1-22H2,(H,37,41)(H,38,42)
InChIKeyBXVDEXVXQYAKFZ-UHFFFAOYSA-N
MW614.83 g/mol
LogP6.91
Rot. Bonds13

About 4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamate

4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamate (PubChem CID 139474799) has the molecular formula C34H54N4O6 and a molecular weight of 614.83 g/mol. Its IUPAC name is 4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamate
PubChem CID139474799
Molecular FormulaC34H54N4O6
Molecular Weight614.83 g/mol
Exact Mass614.40
IUPAC Name4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamate
SMILESO=C=NC1CCC(CC2CCC(NC(=O)OCCCCOC(=O)NC3CCC(CC4CCC(N=C=O)CC4)CC3)CC2)CC1
InChIInChI=1S/C34H54N4O6/c39-23-35-29-11-3-25(4-12-29)21-27-7-15-31(16-8-27)37-33(41)43-19-1-2-20-44-34(42)38-32-17-9-28(10-18-32)22-26-5-13-30(14-6-26)36-24-40/h25-32H,1-22H2,(H,37,41)(H,38,42)
InChIKeyBXVDEXVXQYAKFZ-UHFFFAOYSA-N
XLogP6.91
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.83
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamate?
The IUPAC name of 4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamate (CID 139474799) is 4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamate.
What is the SMILES notation for 4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamate?
The canonical SMILES for 4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamate is O=C=NC1CCC(CC2CCC(NC(=O)OCCCCOC(=O)NC3CCC(CC4CCC(N=C=O)CC4)CC3)CC2)CC1.
What is the InChIKey of 4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamate?
The InChIKey is BXVDEXVXQYAKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N4O6/c39-23-35-29-11-3-25(4-12-29)21-27-7-15-31(16-8-27)37-33(41)43-19-1-2-20-44-34(42)38-32-17-9-28(10-18-32)22-26-5-13-30(14-6-26)36-24-40/h25-32H,1-22H2,(H,37,41)(H,38,42).
What are the key properties of 4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamate?
4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamate has a molecular weight of 614.83 g/mol, XLogP of 6.91, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamoyloxy]butyl N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]carbamate is sourced from PubChem (CID 139474799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).