1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-1-N,3-N,6-N,8-N-tetrakis(4-octylcyclohexyl)-4,9-di(piperidin-4-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine

C110H200N6 — CID 140550456

About 1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-1-N,3-N,6-N,8-N-tetrakis(4-octylcyclohexyl)-4,9-di(piperidin-4-yl)-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,6-N,8-N-tetrakis(4-methylcyclohexyl)-1-N,3-N,6-N,8-N-tetrakis(4-octylcyclohexyl)-4,9-di(piperidin-4-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine (PubChem CID 140550456) has the molecular formula C110H200N6 and a molecular weight of 1606.85 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-1-N,3-N,6-N,8-N-tetrakis(4-octylcyclohexyl)-4,9-di(piperidin-4-yl)-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,6-N,8-N-tetrakis(4-methylcyclohexyl)-1-N,3-N,6-N,8-N-tetrakis(4-octylcyclohexyl)-4,9-di(piperidin-4-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine
• PubChem CID: 140550456
• Molecular Formula: C110H200N6
• Molecular Weight: 1606.85 g/mol
• Exact Mass: 1605.58
• IUPAC Name: 1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-1-N,3-N,6-N,8-N-tetrakis(4-octylcyclohexyl)-4,9-di(piperidin-4-yl)-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(CCCCCCCC)CC3)C3C(C4CCNCC4)CC4C5C3C2CC(C2CCNCC2)C5C(N(C2CCC(C)CC2)C2CCC(CCCCCCCC)CC2)CC4N(C2CCC(C)CC2)C2CCC(CCCCCCCC)CC2)CC1
• InChI: InChI=1S/C110H200N6/c1-9-13-17-21-25-29-33-85-45-61-95(62-46-85)113(91-53-37-81(5)38-54-91)103-79-105(115(93-57-41-83(7)42-58-93)97-65-49-87(50-66-97)35-31-27-23-19-15-11-3)107-100(90-71-75-112-76-72-90)78-102-104(114(92-55-39-82(6)40-56-92)96-63-47-86(48-64-96)34-30-26-22-18-14-10-2)80-106(108-99(89-69-73-111-74-70-89)77-101(103)109(107)110(102)108)116(94-59-43-84(8)44-60-94)98-67-51-88(52-68-98)36-32-28-24-20-16-12-4/h81-112H,9-80H2,1-8H3
• InChIKey: UVBMKPRFPOVPKV-UHFFFAOYSA-N
• XLogP: 29.76
• TPSA: 37.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1606.85
LogP ≤ 5	29.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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,6-N,8-N-tetrakis(4-methylcyclohexyl)-1-N,3-N,6-N,8-N-tetrakis(4-octylcyclohexyl)-4,9-di(piperidin-4-yl)-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,6-N,8-N-tetrakis(4-methylcyclohexyl)-1-N,3-N,6-N,8-N-tetrakis(4-octylcyclohexyl)-4,9-di(piperidin-4-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine (CID 140550456) is 1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-1-N,3-N,6-N,8-N-tetrakis(4-octylcyclohexyl)-4,9-di(piperidin-4-yl)-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,6-N,8-N-tetrakis(4-methylcyclohexyl)-1-N,3-N,6-N,8-N-tetrakis(4-octylcyclohexyl)-4,9-di(piperidin-4-yl)-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,6-N,8-N-tetrakis(4-methylcyclohexyl)-1-N,3-N,6-N,8-N-tetrakis(4-octylcyclohexyl)-4,9-di(piperidin-4-yl)-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(CCCCCCCC)CC3)C3C(C4CCNCC4)CC4C5C3C2CC(C2CCNCC2)C5C(N(C2CCC(C)CC2)C2CCC(CCCCCCCC)CC2)CC4N(C2CCC(C)CC2)C2CCC(CCCCCCCC)CC2)CC1.

What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-1-N,3-N,6-N,8-N-tetrakis(4-octylcyclohexyl)-4,9-di(piperidin-4-yl)-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 UVBMKPRFPOVPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H200N6/c1-9-13-17-21-25-29-33-85-45-61-95(62-46-85)113(91-53-37-81(5)38-54-91)103-79-105(115(93-57-41-83(7)42-58-93)97-65-49-87(50-66-97)35-31-27-23-19-15-11-3)107-100(90-71-75-112-76-72-90)78-102-104(114(92-55-39-82(6)40-56-92)96-63-47-86(48-64-96)34-30-26-22-18-14-10-2)80-106(108-99(89-69-73-111-74-70-89)77-101(103)109(107)110(102)108)116(94-59-43-84(8)44-60-94)98-67-51-88(52-68-98)36-32-28-24-20-16-12-4/h81-112H,9-80H2,1-8H3.

What are the key properties of 1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-1-N,3-N,6-N,8-N-tetrakis(4-octylcyclohexyl)-4,9-di(piperidin-4-yl)-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,6-N,8-N-tetrakis(4-methylcyclohexyl)-1-N,3-N,6-N,8-N-tetrakis(4-octylcyclohexyl)-4,9-di(piperidin-4-yl)-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 1606.85 g/mol, XLogP of 29.76, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N,6-N,8-N-tetrakis(4-methylcyclohexyl)-1-N,3-N,6-N,8-N-tetrakis(4-octylcyclohexyl)-4,9-di(piperidin-4-yl)-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 140550456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).