(4aR)-N-[2-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[(2E)-2-[1-[4-[4-[(Z)-oct-3-en-2-yl]-1,2,7,8-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine

C56H75N — CID 67951487

IUPAC(4aR)-N-[2-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[(2E)-2-[1-[4-[4-[(Z)-oct-3-en-2-yl]-1,2,7,8-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
SMILESCCCC/C=C\C(C)C1=CCC(C2=CCC(/C(C)=C3\C=CCCC3C(CNC3C=C[C@H]4CCC=CC4C3)C3=CC=CCC3C3CC=CCC3)CC2)C2=C1C=CCC2
InChIInChI=1S/C56H75N/c1-4-5-6-8-19-40(2)48-36-37-51(54-28-18-17-26-52(48)54)45-32-30-42(31-33-45)41(3)49-24-13-15-27-53(49)56(39-57-47-35-34-43-20-11-12-23-46(43)38-47)55-29-16-14-25-50(55)44-21-9-7-10-22-44/h7-9,12-14,16-17,19,23-24,26,29,32,34-36,40,42-44,46-47,50-51,53,56-57H,4-6,10-11,15,18,20-22,25,27-28,30-31,33,37-39H2,1-3H3/b19-8-,49-41+/t40?,42?,43-,44?,46?,47?,50?,51?,53?,56?/m1/s1
InChIKeyWLPQFHOQBXNHKE-QRCNCWCWSA-N
MW762.22 g/mol
LogP14.95
Rot. Bonds13

About (4aR)-N-[2-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[(2E)-2-[1-[4-[4-[(Z)-oct-3-en-2-yl]-1,2,7,8-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine

(4aR)-N-[2-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[(2E)-2-[1-[4-[4-[(Z)-oct-3-en-2-yl]-1,2,7,8-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine (PubChem CID 67951487) has the molecular formula C56H75N and a molecular weight of 762.22 g/mol. Its IUPAC name is (4aR)-N-[2-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[(2E)-2-[1-[4-[4-[(Z)-oct-3-en-2-yl]-1,2,7,8-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine.

Molecular Properties

Compound Name(4aR)-N-[2-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[(2E)-2-[1-[4-[4-[(Z)-oct-3-en-2-yl]-1,2,7,8-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
PubChem CID67951487
Molecular FormulaC56H75N
Molecular Weight762.22 g/mol
Exact Mass761.59
IUPAC Name(4aR)-N-[2-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[(2E)-2-[1-[4-[4-[(Z)-oct-3-en-2-yl]-1,2,7,8-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
SMILESCCCC/C=C\C(C)C1=CCC(C2=CCC(/C(C)=C3\C=CCCC3C(CNC3C=C[C@H]4CCC=CC4C3)C3=CC=CCC3C3CC=CCC3)CC2)C2=C1C=CCC2
InChIInChI=1S/C56H75N/c1-4-5-6-8-19-40(2)48-36-37-51(54-28-18-17-26-52(48)54)45-32-30-42(31-33-45)41(3)49-24-13-15-27-53(49)56(39-57-47-35-34-43-20-11-12-23-46(43)38-47)55-29-16-14-25-50(55)44-21-9-7-10-22-44/h7-9,12-14,16-17,19,23-24,26,29,32,34-36,40,42-44,46-47,50-51,53,56-57H,4-6,10-11,15,18,20-22,25,27-28,30-31,33,37-39H2,1-3H3/b19-8-,49-41+/t40?,42?,43-,44?,46?,47?,50?,51?,53?,56?/m1/s1
InChIKeyWLPQFHOQBXNHKE-QRCNCWCWSA-N
XLogP14.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.22
LogP ≤ 514.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR)-N-[2-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[(2E)-2-[1-[4-[4-[(Z)-oct-3-en-2-yl]-1,2,7,8-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR)-N-[2-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[(2E)-2-[1-[4-[4-[(Z)-oct-3-en-2-yl]-1,2,7,8-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The IUPAC name of (4aR)-N-[2-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[(2E)-2-[1-[4-[4-[(Z)-oct-3-en-2-yl]-1,2,7,8-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine (CID 67951487) is (4aR)-N-[2-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[(2E)-2-[1-[4-[4-[(Z)-oct-3-en-2-yl]-1,2,7,8-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine.
What is the SMILES notation for (4aR)-N-[2-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[(2E)-2-[1-[4-[4-[(Z)-oct-3-en-2-yl]-1,2,7,8-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The canonical SMILES for (4aR)-N-[2-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[(2E)-2-[1-[4-[4-[(Z)-oct-3-en-2-yl]-1,2,7,8-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine is CCCC/C=C\C(C)C1=CCC(C2=CCC(/C(C)=C3\C=CCCC3C(CNC3C=C[C@H]4CCC=CC4C3)C3=CC=CCC3C3CC=CCC3)CC2)C2=C1C=CCC2.
What is the InChIKey of (4aR)-N-[2-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[(2E)-2-[1-[4-[4-[(Z)-oct-3-en-2-yl]-1,2,7,8-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The InChIKey is WLPQFHOQBXNHKE-QRCNCWCWSA-N. The full InChI is InChI=1S/C56H75N/c1-4-5-6-8-19-40(2)48-36-37-51(54-28-18-17-26-52(48)54)45-32-30-42(31-33-45)41(3)49-24-13-15-27-53(49)56(39-57-47-35-34-43-20-11-12-23-46(43)38-47)55-29-16-14-25-50(55)44-21-9-7-10-22-44/h7-9,12-14,16-17,19,23-24,26,29,32,34-36,40,42-44,46-47,50-51,53,56-57H,4-6,10-11,15,18,20-22,25,27-28,30-31,33,37-39H2,1-3H3/b19-8-,49-41+/t40?,42?,43-,44?,46?,47?,50?,51?,53?,56?/m1/s1.
What are the key properties of (4aR)-N-[2-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[(2E)-2-[1-[4-[4-[(Z)-oct-3-en-2-yl]-1,2,7,8-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
(4aR)-N-[2-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[(2E)-2-[1-[4-[4-[(Z)-oct-3-en-2-yl]-1,2,7,8-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine has a molecular weight of 762.22 g/mol, XLogP of 14.95, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-N-[2-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2-[(2E)-2-[1-[4-[4-[(Z)-oct-3-en-2-yl]-1,2,7,8-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine is sourced from PubChem (CID 67951487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).