N-[2-[4-(cyclohexen-1-yl)cyclohexyl]-2-[(2E)-2-[1-[4-[4-[(3Z)-octa-1,3-dien-2-yl]-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohexanamine

C52H77N — CID 88530204

IUPACN-[2-[4-(cyclohexen-1-yl)cyclohexyl]-2-[(2E)-2-[1-[4-[4-[(3Z)-octa-1,3-dien-2-yl]-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohexanamine
SMILESC=C(/C=C\CCCC)C1=CCC(C2=CCC(/C(C)=C3\C=CCCC3C(CNC3CCCCC3)C3CCC(C4=CCCCC4)CC3)CC2)C2CCC=CC12
InChIInChI=1S/C52H77N/c1-4-5-6-9-18-38(2)46-35-36-48(51-26-17-16-24-49(46)51)43-31-27-40(28-32-43)39(3)47-23-14-15-25-50(47)52(37-53-45-21-12-8-13-22-45)44-33-29-42(30-34-44)41-19-10-7-11-20-41/h9,14,16,18-19,23-24,31,35,40,42,44-45,48-53H,2,4-8,10-13,15,17,20-22,25-30,32-34,36-37H2,1,3H3/b18-9-,47-39+
InChIKeyANOMQOMZVACCAT-UWNNMNHWSA-N
MW716.19 g/mol
LogP14.67
Rot. Bonds13

About N-[2-[4-(cyclohexen-1-yl)cyclohexyl]-2-[(2E)-2-[1-[4-[4-[(3Z)-octa-1,3-dien-2-yl]-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohexanamine

N-[2-[4-(cyclohexen-1-yl)cyclohexyl]-2-[(2E)-2-[1-[4-[4-[(3Z)-octa-1,3-dien-2-yl]-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohexanamine (PubChem CID 88530204) has the molecular formula C52H77N and a molecular weight of 716.19 g/mol. Its IUPAC name is N-[2-[4-(cyclohexen-1-yl)cyclohexyl]-2-[(2E)-2-[1-[4-[4-[(3Z)-octa-1,3-dien-2-yl]-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohexanamine.

Molecular Properties

Compound NameN-[2-[4-(cyclohexen-1-yl)cyclohexyl]-2-[(2E)-2-[1-[4-[4-[(3Z)-octa-1,3-dien-2-yl]-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohexanamine
PubChem CID88530204
Molecular FormulaC52H77N
Molecular Weight716.19 g/mol
Exact Mass715.61
IUPAC NameN-[2-[4-(cyclohexen-1-yl)cyclohexyl]-2-[(2E)-2-[1-[4-[4-[(3Z)-octa-1,3-dien-2-yl]-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohexanamine
SMILESC=C(/C=C\CCCC)C1=CCC(C2=CCC(/C(C)=C3\C=CCCC3C(CNC3CCCCC3)C3CCC(C4=CCCCC4)CC3)CC2)C2CCC=CC12
InChIInChI=1S/C52H77N/c1-4-5-6-9-18-38(2)46-35-36-48(51-26-17-16-24-49(46)51)43-31-27-40(28-32-43)39(3)47-23-14-15-25-50(47)52(37-53-45-21-12-8-13-22-45)44-33-29-42(30-34-44)41-19-10-7-11-20-41/h9,14,16,18-19,23-24,31,35,40,42,44-45,48-53H,2,4-8,10-13,15,17,20-22,25-30,32-34,36-37H2,1,3H3/b18-9-,47-39+
InChIKeyANOMQOMZVACCAT-UWNNMNHWSA-N
XLogP14.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.19
LogP ≤ 514.67
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[2-[4-(cyclohexen-1-yl)cyclohexyl]-2-[(2E)-2-[1-[4-[4-[(3Z)-octa-1,3-dien-2-yl]-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohexanamine with MolForge

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Launch Full Analysis

Related Compounds

3-cyclohex-3-en-1-yl-7-(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)-N,8-dimethyl-4-methylidene-2,3,6,7-tetrahydro-1H-naphthalen-1-amine
CID 135128083
N-methyl-4-[4-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]cyclohexan-1-amine
CID 144809478
[2-[Cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-methylazanium
CID 163577470
3-[6-[7-[6-(4-Fluorocyclohexyl)hexan-3-yl]-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]pyrrolidine
CID 174182316
n-Butyloctahydro-acridine
CID 129690727
2-[cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-N-methyl-4-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 163577471
N'-[3-[1,5-bis(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-ylamino]propyl]propane-1,3-diamine
CID 20319870
6-Pentyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine
CID 54510107
N'-[3-[3-[4-(10b,10c-dihydropyren-4-yl)butylamino]propylamino]propyl]-N-ethylpropane-1,3-diamine
CID 59548026
6-Butyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine
CID 67309389
6-Propyl-1,2,3,4,4a,5,6,6a-octahydrophenanthridine
CID 67309540
15-Azatetracyclo[6.6.2.01,10.02,7]hexadeca-5,7,9-triene
CID 67911076

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(cyclohexen-1-yl)cyclohexyl]-2-[(2E)-2-[1-[4-[4-[(3Z)-octa-1,3-dien-2-yl]-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohexanamine?
The IUPAC name of N-[2-[4-(cyclohexen-1-yl)cyclohexyl]-2-[(2E)-2-[1-[4-[4-[(3Z)-octa-1,3-dien-2-yl]-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohexanamine (CID 88530204) is N-[2-[4-(cyclohexen-1-yl)cyclohexyl]-2-[(2E)-2-[1-[4-[4-[(3Z)-octa-1,3-dien-2-yl]-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohexanamine.
What is the SMILES notation for N-[2-[4-(cyclohexen-1-yl)cyclohexyl]-2-[(2E)-2-[1-[4-[4-[(3Z)-octa-1,3-dien-2-yl]-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohexanamine?
The canonical SMILES for N-[2-[4-(cyclohexen-1-yl)cyclohexyl]-2-[(2E)-2-[1-[4-[4-[(3Z)-octa-1,3-dien-2-yl]-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohexanamine is C=C(/C=C\CCCC)C1=CCC(C2=CCC(/C(C)=C3\C=CCCC3C(CNC3CCCCC3)C3CCC(C4=CCCCC4)CC3)CC2)C2CCC=CC12.
What is the InChIKey of N-[2-[4-(cyclohexen-1-yl)cyclohexyl]-2-[(2E)-2-[1-[4-[4-[(3Z)-octa-1,3-dien-2-yl]-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohexanamine?
The InChIKey is ANOMQOMZVACCAT-UWNNMNHWSA-N. The full InChI is InChI=1S/C52H77N/c1-4-5-6-9-18-38(2)46-35-36-48(51-26-17-16-24-49(46)51)43-31-27-40(28-32-43)39(3)47-23-14-15-25-50(47)52(37-53-45-21-12-8-13-22-45)44-33-29-42(30-34-44)41-19-10-7-11-20-41/h9,14,16,18-19,23-24,31,35,40,42,44-45,48-53H,2,4-8,10-13,15,17,20-22,25-30,32-34,36-37H2,1,3H3/b18-9-,47-39+.
What are the key properties of N-[2-[4-(cyclohexen-1-yl)cyclohexyl]-2-[(2E)-2-[1-[4-[4-[(3Z)-octa-1,3-dien-2-yl]-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohexanamine?
N-[2-[4-(cyclohexen-1-yl)cyclohexyl]-2-[(2E)-2-[1-[4-[4-[(3Z)-octa-1,3-dien-2-yl]-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohexanamine has a molecular weight of 716.19 g/mol, XLogP of 14.67, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(cyclohexen-1-yl)cyclohexyl]-2-[(2E)-2-[1-[4-[4-[(3Z)-octa-1,3-dien-2-yl]-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohexanamine is sourced from PubChem (CID 88530204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).