acetaldehyde;15-[(Z)-N-methoxy-C-methylcarbonimidoyl]-N,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-amine

C27H44N2O2 — CID 142335404

About acetaldehyde;15-[(Z)-N-methoxy-C-methylcarbonimidoyl]-N,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-amine

acetaldehyde;15-[(Z)-N-methoxy-C-methylcarbonimidoyl]-N,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-amine (PubChem CID 142335404) has the molecular formula C27H44N2O2 and a molecular weight of 428.66 g/mol. Its IUPAC name is acetaldehyde;15-[(Z)-N-methoxy-C-methylcarbonimidoyl]-N,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-amine.

Molecular Properties

• Compound Name: acetaldehyde;15-[(Z)-N-methoxy-C-methylcarbonimidoyl]-N,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-amine
• PubChem CID: 142335404
• Molecular Formula: C27H44N2O2
• Molecular Weight: 428.66 g/mol
• Exact Mass: 428.34
• IUPAC Name: acetaldehyde;15-[(Z)-N-methoxy-C-methylcarbonimidoyl]-N,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-amine
• SMILES: CC=O.CNC1CCC23CC24CCC2(C)C(/C(C)=N\OC)=CCC2C4CCC3C1(C)C
• InChI: InChI=1S/C25H40N2O.C2H4O/c1-16(27-28-6)17-7-8-18-19-9-10-20-22(2,3)21(26-5)11-12-25(20)15-24(19,25)14-13-23(17,18)4;1-2-3/h7,18-21,26H,8-15H2,1-6H3;2H,1H3/b27-16-
• InChIKey: JANFXPJDGMXJHG-FYAJYVDZSA-N
• XLogP: 5.77
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.66
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;15-[(Z)-N-methoxy-C-methylcarbonimidoyl]-N,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-amine?

The IUPAC name of acetaldehyde;15-[(Z)-N-methoxy-C-methylcarbonimidoyl]-N,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-amine (CID 142335404) is acetaldehyde;15-[(Z)-N-methoxy-C-methylcarbonimidoyl]-N,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-amine.

What is the SMILES notation for acetaldehyde;15-[(Z)-N-methoxy-C-methylcarbonimidoyl]-N,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-amine?

The canonical SMILES for acetaldehyde;15-[(Z)-N-methoxy-C-methylcarbonimidoyl]-N,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-amine is CC=O.CNC1CCC23CC24CCC2(C)C(/C(C)=N\OC)=CCC2C4CCC3C1(C)C.

What is the InChIKey of acetaldehyde;15-[(Z)-N-methoxy-C-methylcarbonimidoyl]-N,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-amine?

The InChIKey is JANFXPJDGMXJHG-FYAJYVDZSA-N. The full InChI is InChI=1S/C25H40N2O.C2H4O/c1-16(27-28-6)17-7-8-18-19-9-10-20-22(2,3)21(26-5)11-12-25(20)15-24(19,25)14-13-23(17,18)4;1-2-3/h7,18-21,26H,8-15H2,1-6H3;2H,1H3/b27-16-;.

What are the key properties of acetaldehyde;15-[(Z)-N-methoxy-C-methylcarbonimidoyl]-N,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-amine?

acetaldehyde;15-[(Z)-N-methoxy-C-methylcarbonimidoyl]-N,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-amine has a molecular weight of 428.66 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;15-[(Z)-N-methoxy-C-methylcarbonimidoyl]-N,7,7,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-amine is sourced from PubChem (CID 142335404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).