N-[2-[(2E)-2-[1-[4-[4-(2,3,4,4a,7,8-hexahydronaphthalen-2-yl)cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[4-[(4E,6Z)-octa-4,6-dien-4-yl]cyclohexyl]ethyl]cyclohexanamine

C52H77N — CID 88530094

IUPACN-[2-[(2E)-2-[1-[4-[4-(2,3,4,4a,7,8-hexahydronaphthalen-2-yl)cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[4-[(4E,6Z)-octa-4,6-dien-4-yl]cyclohexyl]ethyl]cyclohexanamine
SMILESC/C=C\C=C(/CCC)C1CCC(C(CNC2CCCCC2)C2CCC=C/C2=C(/C)C2CC=C(C3C=CC(C4C=C5CCC=CC5CC4)CC3)CC2)CC1
InChIInChI=1S/C52H77N/c1-4-6-15-40(14-5-2)42-30-33-46(34-31-42)52(37-53-49-18-8-7-9-19-49)51-21-13-12-20-50(51)38(3)39-22-24-43(25-23-39)44-26-28-45(29-27-44)48-35-32-41-16-10-11-17-47(41)36-48/h4,6,10,12,15-16,20,24,26,28,36,39,41-42,44-46,48-49,51-53H,5,7-9,11,13-14,17-19,21-23,25,27,29-35,37H2,1-3H3/b6-4-,40-15+,50-38+
InChIKeyJJLHPJGYBBOSOA-JHJSIGAISA-N
MW716.20 g/mol
LogP14.53
Rot. Bonds12

About N-[2-[(2E)-2-[1-[4-[4-(2,3,4,4a,7,8-hexahydronaphthalen-2-yl)cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[4-[(4E,6Z)-octa-4,6-dien-4-yl]cyclohexyl]ethyl]cyclohexanamine

N-[2-[(2E)-2-[1-[4-[4-(2,3,4,4a,7,8-hexahydronaphthalen-2-yl)cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[4-[(4E,6Z)-octa-4,6-dien-4-yl]cyclohexyl]ethyl]cyclohexanamine (PubChem CID 88530094) has the molecular formula C52H77N and a molecular weight of 716.20 g/mol. Its IUPAC name is N-[2-[(2E)-2-[1-[4-[4-(2,3,4,4a,7,8-hexahydronaphthalen-2-yl)cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[4-[(4E,6Z)-octa-4,6-dien-4-yl]cyclohexyl]ethyl]cyclohexanamine.

Molecular Properties

Compound NameN-[2-[(2E)-2-[1-[4-[4-(2,3,4,4a,7,8-hexahydronaphthalen-2-yl)cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[4-[(4E,6Z)-octa-4,6-dien-4-yl]cyclohexyl]ethyl]cyclohexanamine
PubChem CID88530094
Molecular FormulaC52H77N
Molecular Weight716.20 g/mol
Exact Mass715.61
IUPAC NameN-[2-[(2E)-2-[1-[4-[4-(2,3,4,4a,7,8-hexahydronaphthalen-2-yl)cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[4-[(4E,6Z)-octa-4,6-dien-4-yl]cyclohexyl]ethyl]cyclohexanamine
SMILESC/C=C\C=C(/CCC)C1CCC(C(CNC2CCCCC2)C2CCC=C/C2=C(/C)C2CC=C(C3C=CC(C4C=C5CCC=CC5CC4)CC3)CC2)CC1
InChIInChI=1S/C52H77N/c1-4-6-15-40(14-5-2)42-30-33-46(34-31-42)52(37-53-49-18-8-7-9-19-49)51-21-13-12-20-50(51)38(3)39-22-24-43(25-23-39)44-26-28-45(29-27-44)48-35-32-41-16-10-11-17-47(41)36-48/h4,6,10,12,15-16,20,24,26,28,36,39,41-42,44-46,48-49,51-53H,5,7-9,11,13-14,17-19,21-23,25,27,29-35,37H2,1-3H3/b6-4-,40-15+,50-38+
InChIKeyJJLHPJGYBBOSOA-JHJSIGAISA-N
XLogP14.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.20
LogP ≤ 514.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[2-[(2E)-2-[1-[4-[4-(2,3,4,4a,7,8-hexahydronaphthalen-2-yl)cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[4-[(4E,6Z)-octa-4,6-dien-4-yl]cyclohexyl]ethyl]cyclohexanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[1-[4-[4-(2,3,4,4a,7,8-hexahydronaphthalen-2-yl)cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[4-[(4E,6Z)-octa-4,6-dien-4-yl]cyclohexyl]ethyl]cyclohexanamine?
The IUPAC name of N-[2-[(2E)-2-[1-[4-[4-(2,3,4,4a,7,8-hexahydronaphthalen-2-yl)cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[4-[(4E,6Z)-octa-4,6-dien-4-yl]cyclohexyl]ethyl]cyclohexanamine (CID 88530094) is N-[2-[(2E)-2-[1-[4-[4-(2,3,4,4a,7,8-hexahydronaphthalen-2-yl)cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[4-[(4E,6Z)-octa-4,6-dien-4-yl]cyclohexyl]ethyl]cyclohexanamine.
What is the SMILES notation for N-[2-[(2E)-2-[1-[4-[4-(2,3,4,4a,7,8-hexahydronaphthalen-2-yl)cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[4-[(4E,6Z)-octa-4,6-dien-4-yl]cyclohexyl]ethyl]cyclohexanamine?
The canonical SMILES for N-[2-[(2E)-2-[1-[4-[4-(2,3,4,4a,7,8-hexahydronaphthalen-2-yl)cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[4-[(4E,6Z)-octa-4,6-dien-4-yl]cyclohexyl]ethyl]cyclohexanamine is C/C=C\C=C(/CCC)C1CCC(C(CNC2CCCCC2)C2CCC=C/C2=C(/C)C2CC=C(C3C=CC(C4C=C5CCC=CC5CC4)CC3)CC2)CC1.
What is the InChIKey of N-[2-[(2E)-2-[1-[4-[4-(2,3,4,4a,7,8-hexahydronaphthalen-2-yl)cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[4-[(4E,6Z)-octa-4,6-dien-4-yl]cyclohexyl]ethyl]cyclohexanamine?
The InChIKey is JJLHPJGYBBOSOA-JHJSIGAISA-N. The full InChI is InChI=1S/C52H77N/c1-4-6-15-40(14-5-2)42-30-33-46(34-31-42)52(37-53-49-18-8-7-9-19-49)51-21-13-12-20-50(51)38(3)39-22-24-43(25-23-39)44-26-28-45(29-27-44)48-35-32-41-16-10-11-17-47(41)36-48/h4,6,10,12,15-16,20,24,26,28,36,39,41-42,44-46,48-49,51-53H,5,7-9,11,13-14,17-19,21-23,25,27,29-35,37H2,1-3H3/b6-4-,40-15+,50-38+.
What are the key properties of N-[2-[(2E)-2-[1-[4-[4-(2,3,4,4a,7,8-hexahydronaphthalen-2-yl)cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[4-[(4E,6Z)-octa-4,6-dien-4-yl]cyclohexyl]ethyl]cyclohexanamine?
N-[2-[(2E)-2-[1-[4-[4-(2,3,4,4a,7,8-hexahydronaphthalen-2-yl)cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[4-[(4E,6Z)-octa-4,6-dien-4-yl]cyclohexyl]ethyl]cyclohexanamine has a molecular weight of 716.20 g/mol, XLogP of 14.53, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[1-[4-[4-(2,3,4,4a,7,8-hexahydronaphthalen-2-yl)cyclohex-2-en-1-yl]cyclohex-3-en-1-yl]ethylidene]cyclohex-3-en-1-yl]-2-[4-[(4E,6Z)-octa-4,6-dien-4-yl]cyclohexyl]ethyl]cyclohexanamine is sourced from PubChem (CID 88530094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).