4-[[(18R)-2,5-dimethyl-6-(6-methylheptan-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]oxy]benzene-1,3-diamine

C34H54N2O — CID 142396916

About 4-[[(18R)-2,5-dimethyl-6-(6-methylheptan-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]oxy]benzene-1,3-diamine

4-[[(18R)-2,5-dimethyl-6-(6-methylheptan-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]oxy]benzene-1,3-diamine (PubChem CID 142396916) has the molecular formula C34H54N2O and a molecular weight of 506.82 g/mol. Its IUPAC name is 4-[[(18R)-2,5-dimethyl-6-(6-methylheptan-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]oxy]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 4-[[(18R)-2,5-dimethyl-6-(6-methylheptan-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]oxy]benzene-1,3-diamine
• PubChem CID: 142396916
• Molecular Formula: C34H54N2O
• Molecular Weight: 506.82 g/mol
• Exact Mass: 506.42
• IUPAC Name: 4-[[(18R)-2,5-dimethyl-6-(6-methylheptan-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]oxy]benzene-1,3-diamine
• SMILES: CC(C)CCCC(C)C1CCC2C3CCC4CC(Oc5ccc(N)cc5N)CCC45C(C)C(CC12C)[C@H]35
• InChI: InChI=1S/C34H54N2O/c1-20(2)7-6-8-21(3)28-12-13-29-26-11-9-23-17-25(37-31-14-10-24(35)18-30(31)36)15-16-34(23)22(4)27(32(26)34)19-33(28,29)5/h10,14,18,20-23,25-29,32H,6-9,11-13,15-17,19,35-36H2,1-5H3/t21?,22?,23?,25?,26?,27?,28?,29?,32-,33?,34?/m0/s1
• InChIKey: UXZDSXBZXGGOGI-ARYVEZTRSA-N
• XLogP: 8.58
• TPSA: 61.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.82
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(18R)-2,5-dimethyl-6-(6-methylheptan-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]oxy]benzene-1,3-diamine?

The IUPAC name of 4-[[(18R)-2,5-dimethyl-6-(6-methylheptan-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]oxy]benzene-1,3-diamine (CID 142396916) is 4-[[(18R)-2,5-dimethyl-6-(6-methylheptan-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]oxy]benzene-1,3-diamine.

What is the SMILES notation for 4-[[(18R)-2,5-dimethyl-6-(6-methylheptan-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]oxy]benzene-1,3-diamine?

The canonical SMILES for 4-[[(18R)-2,5-dimethyl-6-(6-methylheptan-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]oxy]benzene-1,3-diamine is CC(C)CCCC(C)C1CCC2C3CCC4CC(Oc5ccc(N)cc5N)CCC45C(C)C(CC12C)[C@H]35.

What is the InChIKey of 4-[[(18R)-2,5-dimethyl-6-(6-methylheptan-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]oxy]benzene-1,3-diamine?

The InChIKey is UXZDSXBZXGGOGI-ARYVEZTRSA-N. The full InChI is InChI=1S/C34H54N2O/c1-20(2)7-6-8-21(3)28-12-13-29-26-11-9-23-17-25(37-31-14-10-24(35)18-30(31)36)15-16-34(23)22(4)27(32(26)34)19-33(28,29)5/h10,14,18,20-23,25-29,32H,6-9,11-13,15-17,19,35-36H2,1-5H3/t21?,22?,23?,25?,26?,27?,28?,29?,32-,33?,34?/m0/s1.

What are the key properties of 4-[[(18R)-2,5-dimethyl-6-(6-methylheptan-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]oxy]benzene-1,3-diamine?

4-[[(18R)-2,5-dimethyl-6-(6-methylheptan-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]oxy]benzene-1,3-diamine has a molecular weight of 506.82 g/mol, XLogP of 8.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(18R)-2,5-dimethyl-6-(6-methylheptan-2-yl)-15-pentacyclo[8.7.1.01,13.03,18.05,9]octadecanyl]oxy]benzene-1,3-diamine is sourced from PubChem (CID 142396916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).