3,8-bis[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine

C98H174N4 — CID 140550191

About 3,8-bis[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine

3,8-bis[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine (PubChem CID 140550191) has the molecular formula C98H174N4 and a molecular weight of 1408.50 g/mol. Its IUPAC name is 3,8-bis[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine.

Molecular Properties

• Compound Name: 3,8-bis[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
• PubChem CID: 140550191
• Molecular Formula: C98H174N4
• Molecular Weight: 1408.50 g/mol
• Exact Mass: 1407.37
• IUPAC Name: 3,8-bis[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
• SMILES: CCCCCCCCC1CCC(N(C2CCC(C)CC2)C2CC(C3CCC(N(C4CCC(C)CC4)C4CCC(C)CC4)CC3)C3CCC4C5C(CCC2C35)C(C2CCC(N(C3CCC(C)CC3)C3CCC(C)CC3)CC2)CC4N(C2CCC(C)CC2)C2CCC(CCCCCCCC)CC2)CC1
• InChI: InChI=1S/C98H174N4/c1-9-11-13-15-17-19-21-75-35-55-87(56-36-75)101(85-51-31-73(7)32-52-85)95-67-93(77-39-59-83(60-40-77)99(79-43-23-69(3)24-44-79)80-45-25-70(4)26-46-80)89-64-66-92-96(102(86-53-33-74(8)34-54-86)88-57-37-76(38-58-88)22-20-18-16-14-12-10-2)68-94(90-63-65-91(95)97(89)98(90)92)78-41-61-84(62-42-78)100(81-47-27-71(5)28-48-81)82-49-29-72(6)30-50-82/h69-98H,9-68H2,1-8H3
• InChIKey: AIVNCVNMSHSBMP-UHFFFAOYSA-N
• XLogP: 27.46
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 28
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1408.50
LogP ≤ 5	27.46
H-Bond Donors ≤ 5	0
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 3,8-bis[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?

The IUPAC name of 3,8-bis[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine (CID 140550191) is 3,8-bis[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine.

What is the SMILES notation for 3,8-bis[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?

The canonical SMILES for 3,8-bis[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine is CCCCCCCCC1CCC(N(C2CCC(C)CC2)C2CC(C3CCC(N(C4CCC(C)CC4)C4CCC(C)CC4)CC3)C3CCC4C5C(CCC2C35)C(C2CCC(N(C3CCC(C)CC3)C3CCC(C)CC3)CC2)CC4N(C2CCC(C)CC2)C2CCC(CCCCCCCC)CC2)CC1.

What is the InChIKey of 3,8-bis[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?

The InChIKey is AIVNCVNMSHSBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H174N4/c1-9-11-13-15-17-19-21-75-35-55-87(56-36-75)101(85-51-31-73(7)32-52-85)95-67-93(77-39-59-83(60-40-77)99(79-43-23-69(3)24-44-79)80-45-25-70(4)26-46-80)89-64-66-92-96(102(86-53-33-74(8)34-54-86)88-57-37-76(38-58-88)22-20-18-16-14-12-10-2)68-94(90-63-65-91(95)97(89)98(90)92)78-41-61-84(62-42-78)100(81-47-27-71(5)28-48-81)82-49-29-72(6)30-50-82/h69-98H,9-68H2,1-8H3.

What are the key properties of 3,8-bis[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?

3,8-bis[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine has a molecular weight of 1408.50 g/mol, XLogP of 27.46, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-bis[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1-N,6-N-bis(4-octylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine is sourced from PubChem (CID 140550191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).