butane;ethane;1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine

C32H67N3O — CID 143071779

About butane;ethane;1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine

butane;ethane;1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine (PubChem CID 143071779) has the molecular formula C32H67N3O and a molecular weight of 509.91 g/mol. Its IUPAC name is butane;ethane;1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

• Compound Name: butane;ethane;1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine
• PubChem CID: 143071779
• Molecular Formula: C32H67N3O
• Molecular Weight: 509.91 g/mol
• Exact Mass: 509.53
• IUPAC Name: butane;ethane;1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine
• SMILES: CC.CCCC.CCCC(C)C1C=C(N(CC)CCOC)C=CC1NCCCN(CC)CC(C)CC
• InChI: InChI=1S/C26H51N3O.C4H10.C2H6/c1-8-13-23(6)25-20-24(29(11-4)18-19-30-7)14-15-26(25)27-16-12-17-28(10-3)21-22(5)9-2;1-3-4-2;1-2/h14-15,20,22-23,25-27H,8-13,16-19,21H2,1-7H3;3-4H2,1-2H3;1-2H3
• InChIKey: PSFJGPDKEWQKEZ-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 27.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.91
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;ethane;1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine?

The IUPAC name of butane;ethane;1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine (CID 143071779) is butane;ethane;1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine.

What is the SMILES notation for butane;ethane;1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine?

The canonical SMILES for butane;ethane;1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine is CC.CCCC.CCCC(C)C1C=C(N(CC)CCOC)C=CC1NCCCN(CC)CC(C)CC.

What is the InChIKey of butane;ethane;1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine?

The InChIKey is PSFJGPDKEWQKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51N3O.C4H10.C2H6/c1-8-13-23(6)25-20-24(29(11-4)18-19-30-7)14-15-26(25)27-16-12-17-28(10-3)21-22(5)9-2;1-3-4-2;1-2/h14-15,20,22-23,25-27H,8-13,16-19,21H2,1-7H3;3-4H2,1-2H3;1-2H3.

What are the key properties of butane;ethane;1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine?

butane;ethane;1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine has a molecular weight of 509.91 g/mol, XLogP of 8.01, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butane;ethane;1-N-ethyl-4-N-[3-[ethyl(2-methylbutyl)amino]propyl]-1-N-(2-methoxyethyl)-3-pentan-2-ylcyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 143071779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).