1-N,3-N,3-N,6-N,8-N,8-N-hexakis(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-1,3,6,8-tetramine

C86H154N4 — CID 140550351

About 1-N,3-N,3-N,6-N,8-N,8-N-hexakis(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-1,3,6,8-tetramine

1-N,3-N,3-N,6-N,8-N,8-N-hexakis(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-1,3,6,8-tetramine (PubChem CID 140550351) has the molecular formula C86H154N4 and a molecular weight of 1244.21 g/mol. Its IUPAC name is 1-N,3-N,3-N,6-N,8-N,8-N-hexakis(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-1,3,6,8-tetramine.

Molecular Properties

• Compound Name: 1-N,3-N,3-N,6-N,8-N,8-N-hexakis(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-1,3,6,8-tetramine
• PubChem CID: 140550351
• Molecular Formula: C86H154N4
• Molecular Weight: 1244.21 g/mol
• Exact Mass: 1243.22
• IUPAC Name: 1-N,3-N,3-N,6-N,8-N,8-N-hexakis(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-1,3,6,8-tetramine
• SMILES: CCCCCCCCC1CCC(N(C2CCC(C)CC2)C2CC(N(C3CCC(C)CC3)C3CCC(C)CC3)C3CCC4C5C(CCC2C35)C(N(C2CCC(C)CC2)C2CCC(C)CC2)CC4N(C2CCC(C)CC2)C2CCC(CCCCCCCC)CC2)CC1
• InChI: InChI=1S/C86H154N4/c1-9-11-13-15-17-19-21-67-35-51-75(52-36-67)89(73-47-31-65(7)32-48-73)83-59-81(87(69-39-23-61(3)24-40-69)70-41-25-62(4)26-42-70)77-56-58-80-84(90(74-49-33-66(8)34-50-74)76-53-37-68(38-54-76)22-20-18-16-14-12-10-2)60-82(78-55-57-79(83)85(77)86(78)80)88(71-43-27-63(5)28-44-71)72-45-29-64(6)30-46-72/h61-86H,9-60H2,1-8H3
• InChIKey: SCUHTGHCHFIQCM-UHFFFAOYSA-N
• XLogP: 23.85
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 26
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1244.21
LogP ≤ 5	23.85
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 1-N,3-N,3-N,6-N,8-N,8-N-hexakis(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-1,3,6,8-tetramine?

The IUPAC name of 1-N,3-N,3-N,6-N,8-N,8-N-hexakis(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-1,3,6,8-tetramine (CID 140550351) is 1-N,3-N,3-N,6-N,8-N,8-N-hexakis(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-1,3,6,8-tetramine.

What is the SMILES notation for 1-N,3-N,3-N,6-N,8-N,8-N-hexakis(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-1,3,6,8-tetramine?

The canonical SMILES for 1-N,3-N,3-N,6-N,8-N,8-N-hexakis(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-1,3,6,8-tetramine is CCCCCCCCC1CCC(N(C2CCC(C)CC2)C2CC(N(C3CCC(C)CC3)C3CCC(C)CC3)C3CCC4C5C(CCC2C35)C(N(C2CCC(C)CC2)C2CCC(C)CC2)CC4N(C2CCC(C)CC2)C2CCC(CCCCCCCC)CC2)CC1.

What is the InChIKey of 1-N,3-N,3-N,6-N,8-N,8-N-hexakis(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-1,3,6,8-tetramine?

The InChIKey is SCUHTGHCHFIQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H154N4/c1-9-11-13-15-17-19-21-67-35-51-75(52-36-67)89(73-47-31-65(7)32-48-73)83-59-81(87(69-39-23-61(3)24-40-69)70-41-25-62(4)26-42-70)77-56-58-80-84(90(74-49-33-66(8)34-50-74)76-53-37-68(38-54-76)22-20-18-16-14-12-10-2)60-82(78-55-57-79(83)85(77)86(78)80)88(71-43-27-63(5)28-44-71)72-45-29-64(6)30-46-72/h61-86H,9-60H2,1-8H3.

What are the key properties of 1-N,3-N,3-N,6-N,8-N,8-N-hexakis(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-1,3,6,8-tetramine?

1-N,3-N,3-N,6-N,8-N,8-N-hexakis(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-1,3,6,8-tetramine has a molecular weight of 1244.21 g/mol, XLogP of 23.85, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N,3-N,6-N,8-N,8-N-hexakis(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-1,3,6,8-tetramine is sourced from PubChem (CID 140550351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).