(3Z)-3-[(2E)-2-[7a-methyl-1-[5-(methylamino)pentyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;2-aminoacetaldehyde

C26H46N2O2 — CID 143867487

About (3Z)-3-[(2E)-2-[7a-methyl-1-[5-(methylamino)pentyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;2-aminoacetaldehyde

(3Z)-3-[(2E)-2-[7a-methyl-1-[5-(methylamino)pentyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;2-aminoacetaldehyde (PubChem CID 143867487) has the molecular formula C26H46N2O2 and a molecular weight of 418.67 g/mol. Its IUPAC name is (3Z)-3-[(2E)-2-[7a-methyl-1-[5-(methylamino)pentyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;2-aminoacetaldehyde.

Molecular Properties

• Compound Name: (3Z)-3-[(2E)-2-[7a-methyl-1-[5-(methylamino)pentyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;2-aminoacetaldehyde
• PubChem CID: 143867487
• Molecular Formula: C26H46N2O2
• Molecular Weight: 418.67 g/mol
• Exact Mass: 418.36
• IUPAC Name: (3Z)-3-[(2E)-2-[7a-methyl-1-[5-(methylamino)pentyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;2-aminoacetaldehyde
• SMILES: CNCCCCCC1CCC2/C(=C/C=C3/CCCC(O)C3)CCCC12C.NCC=O
• InChI: InChI=1S/C24H41NO.C2H5NO/c1-24-16-7-9-20(13-12-19-8-6-11-22(26)18-19)23(24)15-14-21(24)10-4-3-5-17-25-2;3-1-2-4/h12-13,21-23,25-26H,3-11,14-18H2,1-2H3;2H,1,3H2/b19-12-,20-13+
• InChIKey: DYUYERWRDOAPDU-TYMVBTJCSA-N
• XLogP: 4.91
• TPSA: 75.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.67
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2E)-2-[7a-methyl-1-[5-(methylamino)pentyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;2-aminoacetaldehyde?

The IUPAC name of (3Z)-3-[(2E)-2-[7a-methyl-1-[5-(methylamino)pentyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;2-aminoacetaldehyde (CID 143867487) is (3Z)-3-[(2E)-2-[7a-methyl-1-[5-(methylamino)pentyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;2-aminoacetaldehyde.

What is the SMILES notation for (3Z)-3-[(2E)-2-[7a-methyl-1-[5-(methylamino)pentyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;2-aminoacetaldehyde?

The canonical SMILES for (3Z)-3-[(2E)-2-[7a-methyl-1-[5-(methylamino)pentyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;2-aminoacetaldehyde is CNCCCCCC1CCC2/C(=C/C=C3/CCCC(O)C3)CCCC12C.NCC=O.

What is the InChIKey of (3Z)-3-[(2E)-2-[7a-methyl-1-[5-(methylamino)pentyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;2-aminoacetaldehyde?

The InChIKey is DYUYERWRDOAPDU-TYMVBTJCSA-N. The full InChI is InChI=1S/C24H41NO.C2H5NO/c1-24-16-7-9-20(13-12-19-8-6-11-22(26)18-19)23(24)15-14-21(24)10-4-3-5-17-25-2;3-1-2-4/h12-13,21-23,25-26H,3-11,14-18H2,1-2H3;2H,1,3H2/b19-12-,20-13+;.

What are the key properties of (3Z)-3-[(2E)-2-[7a-methyl-1-[5-(methylamino)pentyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;2-aminoacetaldehyde?

(3Z)-3-[(2E)-2-[7a-methyl-1-[5-(methylamino)pentyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;2-aminoacetaldehyde has a molecular weight of 418.67 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(2E)-2-[7a-methyl-1-[5-(methylamino)pentyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;2-aminoacetaldehyde is sourced from PubChem (CID 143867487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).