(Q27123284)

CHEBI:52170 (English)

6 October 2016

chemical formula

C₄₂H₆₅N₂⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C[NH2+]CCNCC4(CCCC5(C4CCC6=C5C=CC(=C6)C(C)C)C)C)C

1 reference

CHEBI:52170 (English)

6 October 2016

isomeric SMILES

CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C[NH2+]CCNC[C@@]4(CCC[C@]5([C@H]4CCC6=C5C=CC(=C6)C(C)C)C)C)C

1 reference

CHEBI:52170 (English)

InChI=1S/C42H64N2/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3/p+1/t37-,38-,39-,40-,41+,42+/m0/s1

6 October 2016

Identifiers

InChI

1 reference

CHEBI:52170 (English)

XGIHQYAWBCFNPY-AZOCGYLKSA-O

6 October 2016

InChIKey

2 references

CHEBI:52170 (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

N-{2-[Abieta-8(14),9(11),12-trien-18-ylamino]ethyl}abieta-8(14),9(11),12-trien-18-aminium (English)

6 October 2016

1 reference

CHEBI:52170 (English)

6 October 2016

ChEBI ID

52170

mapping relation type

1 reference