N-[2-(4-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-2-[2-[1-[4-[4-[(E)-5-methylhept-2-en-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]ethyl]cyclohexyl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine

C52H77N — CID 67951474

IUPACN-[2-(4-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-2-[2-[1-[4-[4-[(E)-5-methylhept-2-en-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]ethyl]cyclohexyl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
SMILESC/C=C(\CC(C)CC)C1=CCC(C2CCC(C(C)C3CCCCC3C(CNC3C=CC4CCC=CC4C3)C3C=CC(C4CC=CCC4)=CC3)CC2)C=C1
InChIInChI=1S/C52H77N/c1-5-37(3)34-39(6-2)43-24-26-46(27-25-43)45-22-20-40(21-23-45)38(4)50-18-12-13-19-51(50)52(36-53-49-33-32-42-16-10-11-17-48(42)35-49)47-30-28-44(29-31-47)41-14-8-7-9-15-41/h6-8,11,17,24-26,28-30,32-33,37-38,40-42,45-53H,5,9-10,12-16,18-23,27,31,34-36H2,1-4H3/b39-6+
InChIKeyGXSOKAXYCJDWMX-HOWXECNASA-N
MW716.19 g/mol
LogP14.10
Rot. Bonds13

About N-[2-(4-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-2-[2-[1-[4-[4-[(E)-5-methylhept-2-en-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]ethyl]cyclohexyl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine

N-[2-(4-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-2-[2-[1-[4-[4-[(E)-5-methylhept-2-en-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]ethyl]cyclohexyl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine (PubChem CID 67951474) has the molecular formula C52H77N and a molecular weight of 716.19 g/mol. Its IUPAC name is N-[2-(4-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-2-[2-[1-[4-[4-[(E)-5-methylhept-2-en-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]ethyl]cyclohexyl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-[2-(4-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-2-[2-[1-[4-[4-[(E)-5-methylhept-2-en-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]ethyl]cyclohexyl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
PubChem CID67951474
Molecular FormulaC52H77N
Molecular Weight716.19 g/mol
Exact Mass715.61
IUPAC NameN-[2-(4-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-2-[2-[1-[4-[4-[(E)-5-methylhept-2-en-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]ethyl]cyclohexyl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
SMILESC/C=C(\CC(C)CC)C1=CCC(C2CCC(C(C)C3CCCCC3C(CNC3C=CC4CCC=CC4C3)C3C=CC(C4CC=CCC4)=CC3)CC2)C=C1
InChIInChI=1S/C52H77N/c1-5-37(3)34-39(6-2)43-24-26-46(27-25-43)45-22-20-40(21-23-45)38(4)50-18-12-13-19-51(50)52(36-53-49-33-32-42-16-10-11-17-48(42)35-49)47-30-28-44(29-31-47)41-14-8-7-9-15-41/h6-8,11,17,24-26,28-30,32-33,37-38,40-42,45-53H,5,9-10,12-16,18-23,27,31,34-36H2,1-4H3/b39-6+
InChIKeyGXSOKAXYCJDWMX-HOWXECNASA-N
XLogP14.10
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 ≤ 514.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[2-(4-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-2-[2-[1-[4-[4-[(E)-5-methylhept-2-en-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]ethyl]cyclohexyl]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 N-[2-(4-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-2-[2-[1-[4-[4-[(E)-5-methylhept-2-en-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]ethyl]cyclohexyl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The IUPAC name of N-[2-(4-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-2-[2-[1-[4-[4-[(E)-5-methylhept-2-en-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]ethyl]cyclohexyl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine (CID 67951474) is N-[2-(4-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-2-[2-[1-[4-[4-[(E)-5-methylhept-2-en-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]ethyl]cyclohexyl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine.
What is the SMILES notation for N-[2-(4-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-2-[2-[1-[4-[4-[(E)-5-methylhept-2-en-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]ethyl]cyclohexyl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The canonical SMILES for N-[2-(4-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-2-[2-[1-[4-[4-[(E)-5-methylhept-2-en-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]ethyl]cyclohexyl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine is C/C=C(\CC(C)CC)C1=CCC(C2CCC(C(C)C3CCCCC3C(CNC3C=CC4CCC=CC4C3)C3C=CC(C4CC=CCC4)=CC3)CC2)C=C1.
What is the InChIKey of N-[2-(4-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-2-[2-[1-[4-[4-[(E)-5-methylhept-2-en-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]ethyl]cyclohexyl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The InChIKey is GXSOKAXYCJDWMX-HOWXECNASA-N. The full InChI is InChI=1S/C52H77N/c1-5-37(3)34-39(6-2)43-24-26-46(27-25-43)45-22-20-40(21-23-45)38(4)50-18-12-13-19-51(50)52(36-53-49-33-32-42-16-10-11-17-48(42)35-49)47-30-28-44(29-31-47)41-14-8-7-9-15-41/h6-8,11,17,24-26,28-30,32-33,37-38,40-42,45-53H,5,9-10,12-16,18-23,27,31,34-36H2,1-4H3/b39-6+.
What are the key properties of N-[2-(4-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-2-[2-[1-[4-[4-[(E)-5-methylhept-2-en-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]ethyl]cyclohexyl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
N-[2-(4-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-2-[2-[1-[4-[4-[(E)-5-methylhept-2-en-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]ethyl]cyclohexyl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine has a molecular weight of 716.19 g/mol, XLogP of 14.10, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-yl)-2-[2-[1-[4-[4-[(E)-5-methylhept-2-en-3-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]ethyl]cyclohexyl]ethyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine is sourced from PubChem (CID 67951474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).