2-[4-[4-[4-[(1S)-2-(cyclohexen-1-yl)cyclohex-3-en-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]butan-1-amine

C38H53N — CID 67951443

IUPAC2-[4-[4-[4-[(1S)-2-(cyclohexen-1-yl)cyclohex-3-en-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]butan-1-amine
SMILESCCC(CN)C1CC=C(C2CCC(C3CC=C([C@H]4CCC=CC4C4=CCCCC4)CC3)=C3C=CC=CC32)CC1
InChIInChI=1S/C38H53N/c1-2-27(26-39)28-16-18-31(19-17-28)35-24-25-36(38-15-9-8-14-37(35)38)32-22-20-30(21-23-32)34-13-7-6-12-33(34)29-10-4-3-5-11-29/h6,8-10,12,14-15,18,20,27-28,32-35,37H,2-5,7,11,13,16-17,19,21-26,39H2,1H3/t27?,28?,32?,33?,34-,35?,37?/m1/s1
InChIKeyWINMJDIYVHJEND-KAHIHZPNSA-N
MW523.85 g/mol
LogP9.96
Rot. Bonds7

About 2-[4-[4-[4-[(1S)-2-(cyclohexen-1-yl)cyclohex-3-en-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]butan-1-amine

2-[4-[4-[4-[(1S)-2-(cyclohexen-1-yl)cyclohex-3-en-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]butan-1-amine (PubChem CID 67951443) has the molecular formula C38H53N and a molecular weight of 523.85 g/mol. Its IUPAC name is 2-[4-[4-[4-[(1S)-2-(cyclohexen-1-yl)cyclohex-3-en-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]butan-1-amine.

Molecular Properties

Compound Name2-[4-[4-[4-[(1S)-2-(cyclohexen-1-yl)cyclohex-3-en-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]butan-1-amine
PubChem CID67951443
Molecular FormulaC38H53N
Molecular Weight523.85 g/mol
Exact Mass523.42
IUPAC Name2-[4-[4-[4-[(1S)-2-(cyclohexen-1-yl)cyclohex-3-en-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]butan-1-amine
SMILESCCC(CN)C1CC=C(C2CCC(C3CC=C([C@H]4CCC=CC4C4=CCCCC4)CC3)=C3C=CC=CC32)CC1
InChIInChI=1S/C38H53N/c1-2-27(26-39)28-16-18-31(19-17-28)35-24-25-36(38-15-9-8-14-37(35)38)32-22-20-30(21-23-32)34-13-7-6-12-33(34)29-10-4-3-5-11-29/h6,8-10,12,14-15,18,20,27-28,32-35,37H,2-5,7,11,13,16-17,19,21-26,39H2,1H3/t27?,28?,32?,33?,34-,35?,37?/m1/s1
InChIKeyWINMJDIYVHJEND-KAHIHZPNSA-N
XLogP9.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.85
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[4-[(1S)-2-(cyclohexen-1-yl)cyclohex-3-en-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]butan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[(1S)-2-(cyclohexen-1-yl)cyclohex-3-en-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]butan-1-amine?
The IUPAC name of 2-[4-[4-[4-[(1S)-2-(cyclohexen-1-yl)cyclohex-3-en-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]butan-1-amine (CID 67951443) is 2-[4-[4-[4-[(1S)-2-(cyclohexen-1-yl)cyclohex-3-en-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]butan-1-amine.
What is the SMILES notation for 2-[4-[4-[4-[(1S)-2-(cyclohexen-1-yl)cyclohex-3-en-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]butan-1-amine?
The canonical SMILES for 2-[4-[4-[4-[(1S)-2-(cyclohexen-1-yl)cyclohex-3-en-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]butan-1-amine is CCC(CN)C1CC=C(C2CCC(C3CC=C([C@H]4CCC=CC4C4=CCCCC4)CC3)=C3C=CC=CC32)CC1.
What is the InChIKey of 2-[4-[4-[4-[(1S)-2-(cyclohexen-1-yl)cyclohex-3-en-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]butan-1-amine?
The InChIKey is WINMJDIYVHJEND-KAHIHZPNSA-N. The full InChI is InChI=1S/C38H53N/c1-2-27(26-39)28-16-18-31(19-17-28)35-24-25-36(38-15-9-8-14-37(35)38)32-22-20-30(21-23-32)34-13-7-6-12-33(34)29-10-4-3-5-11-29/h6,8-10,12,14-15,18,20,27-28,32-35,37H,2-5,7,11,13,16-17,19,21-26,39H2,1H3/t27?,28?,32?,33?,34-,35?,37?/m1/s1.
What are the key properties of 2-[4-[4-[4-[(1S)-2-(cyclohexen-1-yl)cyclohex-3-en-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]butan-1-amine?
2-[4-[4-[4-[(1S)-2-(cyclohexen-1-yl)cyclohex-3-en-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]butan-1-amine has a molecular weight of 523.85 g/mol, XLogP of 9.96, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[(1S)-2-(cyclohexen-1-yl)cyclohex-3-en-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]butan-1-amine is sourced from PubChem (CID 67951443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).