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Details

Stereochemistry MIXED
Molecular Formula C25H40NO3
Molecular Weight 402.59
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 5
E/Z Centers 0
Charge 1

SHOW SMILES / InChI
Structure of N-OCTYLATROPINIUM

SMILES

CCCCCCCC[N@+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C3=CC=CC=C3

InChI

InChIKey=XQIDVDQPJDMFHO-BWKOSVORSA-N
InChI=1S/C25H40NO3/c1-3-4-5-6-7-11-16-26(2)21-14-15-22(26)18-23(17-21)29-25(28)24(19-27)20-12-9-8-10-13-20/h8-10,12-13,21-24,27H,3-7,11,14-19H2,1-2H3/q+1/t21-,22+,23+,24?,26?

HIDE SMILES / InChI

Molecular Formula C25H39NO3
Molecular Weight 401.5821
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 3 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
W7SXP8F329
Record Status Validated (UNII)
Record Version