ethane;4-[[4-methyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[7.7.1.01,12.04,8]heptadecanyl]oxy]benzene-1,3-diamine

C34H56N2O — CID 144734184

About ethane;4-[[4-methyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[7.7.1.01,12.04,8]heptadecanyl]oxy]benzene-1,3-diamine

ethane;4-[[4-methyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[7.7.1.01,12.04,8]heptadecanyl]oxy]benzene-1,3-diamine (PubChem CID 144734184) has the molecular formula C34H56N2O and a molecular weight of 508.84 g/mol. Its IUPAC name is ethane;4-[[4-methyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[7.7.1.01,12.04,8]heptadecanyl]oxy]benzene-1,3-diamine.

Molecular Properties

• Compound Name: ethane;4-[[4-methyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[7.7.1.01,12.04,8]heptadecanyl]oxy]benzene-1,3-diamine
• PubChem CID: 144734184
• Molecular Formula: C34H56N2O
• Molecular Weight: 508.84 g/mol
• Exact Mass: 508.44
• IUPAC Name: ethane;4-[[4-methyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[7.7.1.01,12.04,8]heptadecanyl]oxy]benzene-1,3-diamine
• SMILES: CC.CC(C)=CCCC(C)C1CCC2C3CCC4CC(Oc5ccc(N)cc5N)CCC4(CCC12C)C3
• InChI: InChI=1S/C32H50N2O.C2H6/c1-21(2)6-5-7-22(3)27-11-12-28-23-8-9-24-18-26(35-30-13-10-25(33)19-29(30)34)14-15-32(24,20-23)17-16-31(27,28)4;1-2/h6,10,13,19,22-24,26-28H,5,7-9,11-12,14-18,20,33-34H2,1-4H3;1-2H3
• InChIKey: KYASYHJZGNUKRD-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 61.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.84
LogP ≤ 5	9.42
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 ethane;4-[[4-methyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[7.7.1.01,12.04,8]heptadecanyl]oxy]benzene-1,3-diamine?

The IUPAC name of ethane;4-[[4-methyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[7.7.1.01,12.04,8]heptadecanyl]oxy]benzene-1,3-diamine (CID 144734184) is ethane;4-[[4-methyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[7.7.1.01,12.04,8]heptadecanyl]oxy]benzene-1,3-diamine.

What is the SMILES notation for ethane;4-[[4-methyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[7.7.1.01,12.04,8]heptadecanyl]oxy]benzene-1,3-diamine?

The canonical SMILES for ethane;4-[[4-methyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[7.7.1.01,12.04,8]heptadecanyl]oxy]benzene-1,3-diamine is CC.CC(C)=CCCC(C)C1CCC2C3CCC4CC(Oc5ccc(N)cc5N)CCC4(CCC12C)C3.

What is the InChIKey of ethane;4-[[4-methyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[7.7.1.01,12.04,8]heptadecanyl]oxy]benzene-1,3-diamine?

The InChIKey is KYASYHJZGNUKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2O.C2H6/c1-21(2)6-5-7-22(3)27-11-12-28-23-8-9-24-18-26(35-30-13-10-25(33)19-29(30)34)14-15-32(24,20-23)17-16-31(27,28)4;1-2/h6,10,13,19,22-24,26-28H,5,7-9,11-12,14-18,20,33-34H2,1-4H3;1-2H3.

What are the key properties of ethane;4-[[4-methyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[7.7.1.01,12.04,8]heptadecanyl]oxy]benzene-1,3-diamine?

ethane;4-[[4-methyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[7.7.1.01,12.04,8]heptadecanyl]oxy]benzene-1,3-diamine has a molecular weight of 508.84 g/mol, XLogP of 9.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[[4-methyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[7.7.1.01,12.04,8]heptadecanyl]oxy]benzene-1,3-diamine is sourced from PubChem (CID 144734184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).