N-[(Z)-2-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)-5-[4-[3-[(E)-pent-1-enyl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine

C47H61N — CID 67951505

IUPACN-[(Z)-2-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)-5-[4-[3-[(E)-pent-1-enyl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
SMILESCCC/C=C/C1=CC(C2CCC(C(C)C/C=C(\CNC3C=CC4CCC=CC4C3)C3=CC=C4CCCCC4C3)=C3C=CC=CC32)CC=C1
InChIInChI=1S/C47H61N/c1-3-4-5-13-35-14-12-19-41(30-35)45-29-28-44(46-20-10-11-21-47(45)46)34(2)22-23-42(40-25-24-36-15-6-8-17-38(36)31-40)33-48-43-27-26-37-16-7-9-18-39(37)32-43/h5,9-14,18,20-21,23-27,30,34,37-39,41,43,45,47-48H,3-4,6-8,15-17,19,22,28-29,31-33H2,1-2H3/b13-5+,42-23+
InChIKeyFKSVIXVPMQNYKM-FKLLRIQPSA-N
MW640.01 g/mol
LogP12.19
Rot. Bonds11

About N-[(Z)-2-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)-5-[4-[3-[(E)-pent-1-enyl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine

N-[(Z)-2-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)-5-[4-[3-[(E)-pent-1-enyl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine (PubChem CID 67951505) has the molecular formula C47H61N and a molecular weight of 640.01 g/mol. Its IUPAC name is N-[(Z)-2-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)-5-[4-[3-[(E)-pent-1-enyl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-[(Z)-2-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)-5-[4-[3-[(E)-pent-1-enyl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
PubChem CID67951505
Molecular FormulaC47H61N
Molecular Weight640.01 g/mol
Exact Mass639.48
IUPAC NameN-[(Z)-2-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)-5-[4-[3-[(E)-pent-1-enyl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine
SMILESCCC/C=C/C1=CC(C2CCC(C(C)C/C=C(\CNC3C=CC4CCC=CC4C3)C3=CC=C4CCCCC4C3)=C3C=CC=CC32)CC=C1
InChIInChI=1S/C47H61N/c1-3-4-5-13-35-14-12-19-41(30-35)45-29-28-44(46-20-10-11-21-47(45)46)34(2)22-23-42(40-25-24-36-15-6-8-17-38(36)31-40)33-48-43-27-26-37-16-7-9-18-39(37)32-43/h5,9-14,18,20-21,23-27,30,34,37-39,41,43,45,47-48H,3-4,6-8,15-17,19,22,28-29,31-33H2,1-2H3/b13-5+,42-23+
InChIKeyFKSVIXVPMQNYKM-FKLLRIQPSA-N
XLogP12.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.01
LogP ≤ 512.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(Z)-2-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)-5-[4-[3-[(E)-pent-1-enyl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-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-[(Z)-2-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)-5-[4-[3-[(E)-pent-1-enyl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The IUPAC name of N-[(Z)-2-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)-5-[4-[3-[(E)-pent-1-enyl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine (CID 67951505) is N-[(Z)-2-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)-5-[4-[3-[(E)-pent-1-enyl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine.
What is the SMILES notation for N-[(Z)-2-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)-5-[4-[3-[(E)-pent-1-enyl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The canonical SMILES for N-[(Z)-2-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)-5-[4-[3-[(E)-pent-1-enyl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine is CCC/C=C/C1=CC(C2CCC(C(C)C/C=C(\CNC3C=CC4CCC=CC4C3)C3=CC=C4CCCCC4C3)=C3C=CC=CC32)CC=C1.
What is the InChIKey of N-[(Z)-2-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)-5-[4-[3-[(E)-pent-1-enyl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
The InChIKey is FKSVIXVPMQNYKM-FKLLRIQPSA-N. The full InChI is InChI=1S/C47H61N/c1-3-4-5-13-35-14-12-19-41(30-35)45-29-28-44(46-20-10-11-21-47(45)46)34(2)22-23-42(40-25-24-36-15-6-8-17-38(36)31-40)33-48-43-27-26-37-16-7-9-18-39(37)32-43/h5,9-14,18,20-21,23-27,30,34,37-39,41,43,45,47-48H,3-4,6-8,15-17,19,22,28-29,31-33H2,1-2H3/b13-5+,42-23+.
What are the key properties of N-[(Z)-2-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)-5-[4-[3-[(E)-pent-1-enyl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine?
N-[(Z)-2-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)-5-[4-[3-[(E)-pent-1-enyl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine has a molecular weight of 640.01 g/mol, XLogP of 12.19, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)-5-[4-[3-[(E)-pent-1-enyl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,2,4a,5,6,8a-hexahydronaphthalen-2-amine is sourced from PubChem (CID 67951505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).