U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry MIXED
Molecular Formula C44H86N2O4
Molecular Weight 707.1646
Optical Activity UNSPECIFIED
Defined Stereocenters 0 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DIHEXYLDECYL ISOPHORONE DIISOCYANATE

SMILES

CCCCCCCCC(CCCCCC)COC(=O)NCC1(C)CC(CC(C)(C)C1)NC(=O)OCC(CCCCCC)CCCCCCCC

InChI

InChIKey=XXRXLPISWRNWDZ-UHFFFAOYSA-N
InChI=1S/C44H86N2O4/c1-8-12-16-20-22-26-30-38(28-24-18-14-10-3)34-49-41(47)45-37-44(7)33-40(32-43(5,6)36-44)46-42(48)50-35-39(29-25-19-15-11-4)31-27-23-21-17-13-9-2/h38-40H,8-37H2,1-7H3,(H,45,47)(H,46,48)

HIDE SMILES / InChI

Molecular Formula C44H86N2O4
Molecular Weight 707.1646
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 0 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
53WI7BSF9K
Record Status Validated (UNII)
Record Version