(3,5-diaminophenyl)-[16-ethyl-2,7-dimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]methanone

C37H54N2O — CID 144803165

About (3,5-diaminophenyl)-[16-ethyl-2,7-dimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]methanone

(3,5-diaminophenyl)-[16-ethyl-2,7-dimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]methanone (PubChem CID 144803165) has the molecular formula C37H54N2O and a molecular weight of 542.85 g/mol. Its IUPAC name is (3,5-diaminophenyl)-[16-ethyl-2,7-dimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]methanone.

Molecular Properties

• Compound Name: (3,5-diaminophenyl)-[16-ethyl-2,7-dimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]methanone
• PubChem CID: 144803165
• Molecular Formula: C37H54N2O
• Molecular Weight: 542.85 g/mol
• Exact Mass: 542.42
• IUPAC Name: (3,5-diaminophenyl)-[16-ethyl-2,7-dimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]methanone
• SMILES: CCC12CCC3C(CC=C4C3(C)CCC3C(C(=O)c5cc(N)cc(N)c5)C43C)C1CCC2C(C)CCC=C(C)C
• InChI: InChI=1S/C37H54N2O/c1-7-37-18-16-29-27(30(37)13-12-28(37)23(4)10-8-9-22(2)3)11-14-32-35(29,5)17-15-31-33(36(31,32)6)34(40)24-19-25(38)21-26(39)20-24/h9,14,19-21,23,27-31,33H,7-8,10-13,15-18,38-39H2,1-6H3
• InChIKey: VYPWUMPXNZHPQZ-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 69.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.85
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,5-diaminophenyl)-[16-ethyl-2,7-dimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]methanone?

The IUPAC name of (3,5-diaminophenyl)-[16-ethyl-2,7-dimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]methanone (CID 144803165) is (3,5-diaminophenyl)-[16-ethyl-2,7-dimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]methanone.

What is the SMILES notation for (3,5-diaminophenyl)-[16-ethyl-2,7-dimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]methanone?

The canonical SMILES for (3,5-diaminophenyl)-[16-ethyl-2,7-dimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]methanone is CCC12CCC3C(CC=C4C3(C)CCC3C(C(=O)c5cc(N)cc(N)c5)C43C)C1CCC2C(C)CCC=C(C)C.

What is the InChIKey of (3,5-diaminophenyl)-[16-ethyl-2,7-dimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]methanone?

The InChIKey is VYPWUMPXNZHPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N2O/c1-7-37-18-16-29-27(30(37)13-12-28(37)23(4)10-8-9-22(2)3)11-14-32-35(29,5)17-15-31-33(36(31,32)6)34(40)24-19-25(38)21-26(39)20-24/h9,14,19-21,23,27-31,33H,7-8,10-13,15-18,38-39H2,1-6H3.

What are the key properties of (3,5-diaminophenyl)-[16-ethyl-2,7-dimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]methanone?

(3,5-diaminophenyl)-[16-ethyl-2,7-dimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]methanone has a molecular weight of 542.85 g/mol, XLogP of 9.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-diaminophenyl)-[16-ethyl-2,7-dimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-enyl]methanone is sourced from PubChem (CID 144803165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).