2-butyl-N-[4-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexen-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methylidene-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-amine

C39H58N2 — CID 89066296

About 2-butyl-N-[4-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexen-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methylidene-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-amine

2-butyl-N-[4-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexen-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methylidene-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-amine (PubChem CID 89066296) has the molecular formula C39H58N2 and a molecular weight of 554.91 g/mol. Its IUPAC name is 2-butyl-N-[4-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexen-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methylidene-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-amine.

Molecular Properties

• Compound Name: 2-butyl-N-[4-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexen-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methylidene-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-amine
• PubChem CID: 89066296
• Molecular Formula: C39H58N2
• Molecular Weight: 554.91 g/mol
• Exact Mass: 554.46
• IUPAC Name: 2-butyl-N-[4-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexen-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methylidene-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-amine
• SMILES: C=C1C(C2CCCCC2)=C2CCCCC2C(NC2=CCC(C3=CCC(NC4C=CC=CC4)CC3)CC2)C1CCCC
• InChI: InChI=1S/C39H58N2/c1-3-4-17-35-28(2)38(31-13-7-5-8-14-31)36-18-11-12-19-37(36)39(35)41-34-26-22-30(23-27-34)29-20-24-33(25-21-29)40-32-15-9-6-10-16-32/h6,9-10,15,20,26,30-33,35,37,39-41H,2-5,7-8,11-14,16-19,21-25,27H2,1H3
• InChIKey: AIKNESXWPKIJFX-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.91
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[4-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexen-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methylidene-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-amine?

The IUPAC name of 2-butyl-N-[4-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexen-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methylidene-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-amine (CID 89066296) is 2-butyl-N-[4-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexen-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methylidene-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-amine.

What is the SMILES notation for 2-butyl-N-[4-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexen-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methylidene-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-amine?

The canonical SMILES for 2-butyl-N-[4-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexen-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methylidene-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-amine is C=C1C(C2CCCCC2)=C2CCCCC2C(NC2=CCC(C3=CCC(NC4C=CC=CC4)CC3)CC2)C1CCCC.

What is the InChIKey of 2-butyl-N-[4-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexen-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methylidene-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-amine?

The InChIKey is AIKNESXWPKIJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N2/c1-3-4-17-35-28(2)38(31-13-7-5-8-14-31)36-18-11-12-19-37(36)39(35)41-34-26-22-30(23-27-34)29-20-24-33(25-21-29)40-32-15-9-6-10-16-32/h6,9-10,15,20,26,30-33,35,37,39-41H,2-5,7-8,11-14,16-19,21-25,27H2,1H3.

What are the key properties of 2-butyl-N-[4-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexen-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methylidene-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-amine?

2-butyl-N-[4-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexen-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methylidene-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-amine has a molecular weight of 554.91 g/mol, XLogP of 10.03, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-N-[4-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexen-1-yl]cyclohexen-1-yl]-4-cyclohexyl-3-methylidene-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-amine is sourced from PubChem (CID 89066296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).