N-[(Z)-2-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-5-[4-[(Z)-4-aminobut-2-enyl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,4,4a,8a-tetrahydronaphthalen-1-amine

C46H60N2 — CID 67951580

IUPACN-[(Z)-2-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-5-[4-[(Z)-4-aminobut-2-enyl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,4,4a,8a-tetrahydronaphthalen-1-amine
SMILESCC(C/C=C(\CNC1C=CCC2C=CC=CC21)C1=CCC(C2=CC=C3CCCCC3C2)CC1)C1=C2C=CC=CC2C(C/C=C\CN)CC1
InChIInChI=1S/C46H60N2/c1-33(42-29-28-38(13-8-9-30-47)43-16-6-7-18-45(42)43)20-21-41(32-48-46-19-10-15-37-12-4-5-17-44(37)46)36-24-22-35(23-25-36)40-27-26-34-11-2-3-14-39(34)31-40/h4-10,12,16-19,21,24,26-27,33,35,37-39,43-44,46,48H,2-3,11,13-15,20,22-23,25,28-32,47H2,1H3/b9-8-,41-21+
InChIKeyGGVPLQWVEGRYSF-YVWXJEGRSA-N
MW641.00 g/mol
LogP10.74
Rot. Bonds11

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

N-[(Z)-2-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-5-[4-[(Z)-4-aminobut-2-enyl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,4,4a,8a-tetrahydronaphthalen-1-amine (PubChem CID 67951580) has the molecular formula C46H60N2 and a molecular weight of 641.00 g/mol. Its IUPAC name is N-[(Z)-2-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-5-[4-[(Z)-4-aminobut-2-enyl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,4,4a,8a-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound NameN-[(Z)-2-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-5-[4-[(Z)-4-aminobut-2-enyl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,4,4a,8a-tetrahydronaphthalen-1-amine
PubChem CID67951580
Molecular FormulaC46H60N2
Molecular Weight641.00 g/mol
Exact Mass640.48
IUPAC NameN-[(Z)-2-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-5-[4-[(Z)-4-aminobut-2-enyl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,4,4a,8a-tetrahydronaphthalen-1-amine
SMILESCC(C/C=C(\CNC1C=CCC2C=CC=CC21)C1=CCC(C2=CC=C3CCCCC3C2)CC1)C1=C2C=CC=CC2C(C/C=C\CN)CC1
InChIInChI=1S/C46H60N2/c1-33(42-29-28-38(13-8-9-30-47)43-16-6-7-18-45(42)43)20-21-41(32-48-46-19-10-15-37-12-4-5-17-44(37)46)36-24-22-35(23-25-36)40-27-26-34-11-2-3-14-39(34)31-40/h4-10,12,16-19,21,24,26-27,33,35,37-39,43-44,46,48H,2-3,11,13-15,20,22-23,25,28-32,47H2,1H3/b9-8-,41-21+
InChIKeyGGVPLQWVEGRYSF-YVWXJEGRSA-N
XLogP10.74
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.00
LogP ≤ 510.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(Z)-2-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-5-[4-[(Z)-4-aminobut-2-enyl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,4,4a,8a-tetrahydronaphthalen-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-5-[4-[(Z)-4-aminobut-2-enyl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,4,4a,8a-tetrahydronaphthalen-1-amine?
The IUPAC name of N-[(Z)-2-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-5-[4-[(Z)-4-aminobut-2-enyl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,4,4a,8a-tetrahydronaphthalen-1-amine (CID 67951580) is N-[(Z)-2-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-5-[4-[(Z)-4-aminobut-2-enyl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,4,4a,8a-tetrahydronaphthalen-1-amine.
What is the SMILES notation for N-[(Z)-2-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-5-[4-[(Z)-4-aminobut-2-enyl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,4,4a,8a-tetrahydronaphthalen-1-amine?
The canonical SMILES for N-[(Z)-2-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-5-[4-[(Z)-4-aminobut-2-enyl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,4,4a,8a-tetrahydronaphthalen-1-amine is CC(C/C=C(\CNC1C=CCC2C=CC=CC21)C1=CCC(C2=CC=C3CCCCC3C2)CC1)C1=C2C=CC=CC2C(C/C=C\CN)CC1.
What is the InChIKey of N-[(Z)-2-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-5-[4-[(Z)-4-aminobut-2-enyl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,4,4a,8a-tetrahydronaphthalen-1-amine?
The InChIKey is GGVPLQWVEGRYSF-YVWXJEGRSA-N. The full InChI is InChI=1S/C46H60N2/c1-33(42-29-28-38(13-8-9-30-47)43-16-6-7-18-45(42)43)20-21-41(32-48-46-19-10-15-37-12-4-5-17-44(37)46)36-24-22-35(23-25-36)40-27-26-34-11-2-3-14-39(34)31-40/h4-10,12,16-19,21,24,26-27,33,35,37-39,43-44,46,48H,2-3,11,13-15,20,22-23,25,28-32,47H2,1H3/b9-8-,41-21+.
What are the key properties of N-[(Z)-2-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-5-[4-[(Z)-4-aminobut-2-enyl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,4,4a,8a-tetrahydronaphthalen-1-amine?
N-[(Z)-2-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-5-[4-[(Z)-4-aminobut-2-enyl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,4,4a,8a-tetrahydronaphthalen-1-amine has a molecular weight of 641.00 g/mol, XLogP of 10.74, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-5-[4-[(Z)-4-aminobut-2-enyl]-2,3,4,4a-tetrahydronaphthalen-1-yl]hex-2-enyl]-1,4,4a,8a-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 67951580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).