1-(2,2-dimethylbutylamino)-5-(10-ethenyl-8-methyl-4-tricyclo[7.4.1.05,14]tetradeca-3,5,7,9,11,12-hexaenyl)pentan-1-ol;molecular hydrogen

C28H41NO — CID 143539682

About 1-(2,2-dimethylbutylamino)-5-(10-ethenyl-8-methyl-4-tricyclo[7.4.1.05,14]tetradeca-3,5,7,9,11,12-hexaenyl)pentan-1-ol;molecular hydrogen

1-(2,2-dimethylbutylamino)-5-(10-ethenyl-8-methyl-4-tricyclo[7.4.1.05,14]tetradeca-3,5,7,9,11,12-hexaenyl)pentan-1-ol;molecular hydrogen (PubChem CID 143539682) has the molecular formula C28H41NO and a molecular weight of 407.64 g/mol. Its IUPAC name is 1-(2,2-dimethylbutylamino)-5-(10-ethenyl-8-methyl-4-tricyclo[7.4.1.05,14]tetradeca-3,5,7,9,11,12-hexaenyl)pentan-1-ol;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(2,2-dimethylbutylamino)-5-(10-ethenyl-8-methyl-4-tricyclo[7.4.1.05,14]tetradeca-3,5,7,9,11,12-hexaenyl)pentan-1-ol;molecular hydrogen
• PubChem CID: 143539682
• Molecular Formula: C28H41NO
• Molecular Weight: 407.64 g/mol
• Exact Mass: 407.32
• IUPAC Name: 1-(2,2-dimethylbutylamino)-5-(10-ethenyl-8-methyl-4-tricyclo[7.4.1.05,14]tetradeca-3,5,7,9,11,12-hexaenyl)pentan-1-ol;molecular hydrogen
• SMILES: C=CC1=C2C(C)=CC=C3C(CCCCC(O)NCC(C)(C)CC)=CCC(C=C=C1)C32.[H][H]
• InChI: InChI=1S/C28H39NO.H2/c1-6-21-12-10-13-23-17-16-22(24-18-15-20(3)26(21)27(23)24)11-8-9-14-25(30)29-19-28(4,5)7-2;/h6,12-13,15-16,18,23,25,27,29-30H,1,7-9,11,14,17,19H2,2-5H3;1H
• InChIKey: UEDGGXSOKWFQRQ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.64
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbutylamino)-5-(10-ethenyl-8-methyl-4-tricyclo[7.4.1.05,14]tetradeca-3,5,7,9,11,12-hexaenyl)pentan-1-ol;molecular hydrogen?

The IUPAC name of 1-(2,2-dimethylbutylamino)-5-(10-ethenyl-8-methyl-4-tricyclo[7.4.1.05,14]tetradeca-3,5,7,9,11,12-hexaenyl)pentan-1-ol;molecular hydrogen (CID 143539682) is 1-(2,2-dimethylbutylamino)-5-(10-ethenyl-8-methyl-4-tricyclo[7.4.1.05,14]tetradeca-3,5,7,9,11,12-hexaenyl)pentan-1-ol;molecular hydrogen.

What is the SMILES notation for 1-(2,2-dimethylbutylamino)-5-(10-ethenyl-8-methyl-4-tricyclo[7.4.1.05,14]tetradeca-3,5,7,9,11,12-hexaenyl)pentan-1-ol;molecular hydrogen?

The canonical SMILES for 1-(2,2-dimethylbutylamino)-5-(10-ethenyl-8-methyl-4-tricyclo[7.4.1.05,14]tetradeca-3,5,7,9,11,12-hexaenyl)pentan-1-ol;molecular hydrogen is C=CC1=C2C(C)=CC=C3C(CCCCC(O)NCC(C)(C)CC)=CCC(C=C=C1)C32.[H][H].

What is the InChIKey of 1-(2,2-dimethylbutylamino)-5-(10-ethenyl-8-methyl-4-tricyclo[7.4.1.05,14]tetradeca-3,5,7,9,11,12-hexaenyl)pentan-1-ol;molecular hydrogen?

The InChIKey is UEDGGXSOKWFQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO.H2/c1-6-21-12-10-13-23-17-16-22(24-18-15-20(3)26(21)27(23)24)11-8-9-14-25(30)29-19-28(4,5)7-2;/h6,12-13,15-16,18,23,25,27,29-30H,1,7-9,11,14,17,19H2,2-5H3;1H.

What are the key properties of 1-(2,2-dimethylbutylamino)-5-(10-ethenyl-8-methyl-4-tricyclo[7.4.1.05,14]tetradeca-3,5,7,9,11,12-hexaenyl)pentan-1-ol;molecular hydrogen?

1-(2,2-dimethylbutylamino)-5-(10-ethenyl-8-methyl-4-tricyclo[7.4.1.05,14]tetradeca-3,5,7,9,11,12-hexaenyl)pentan-1-ol;molecular hydrogen has a molecular weight of 407.64 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylbutylamino)-5-(10-ethenyl-8-methyl-4-tricyclo[7.4.1.05,14]tetradeca-3,5,7,9,11,12-hexaenyl)pentan-1-ol;molecular hydrogen is sourced from PubChem (CID 143539682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).