3,8-dibutoxy-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

C66H120N2O2 — CID 140550386

About 3,8-dibutoxy-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-dibutoxy-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 140550386) has the molecular formula C66H120N2O2 and a molecular weight of 973.70 g/mol. Its IUPAC name is 3,8-dibutoxy-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-dibutoxy-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: 140550386
• Molecular Formula: C66H120N2O2
• Molecular Weight: 973.70 g/mol
• Exact Mass: 972.93
• IUPAC Name: 3,8-dibutoxy-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(OCCCC)C3CCC4C5C(CCC2C35)C(OCCCC)CC4N(C2CCC(C)CC2)C2CCC(CCCCCCCC)CC2)CC1
• InChI: InChI=1S/C66H120N2O2/c1-7-11-15-17-19-21-23-51-29-37-55(38-30-51)67(53-33-25-49(5)26-34-53)61-47-63(69-45-13-9-3)59-44-42-58-62(48-64(70-46-14-10-4)60-43-41-57(61)65(59)66(58)60)68(54-35-27-50(6)28-36-54)56-39-31-52(32-40-56)24-22-20-18-16-12-8-2/h49-66H,7-48H2,1-6H3
• InChIKey: DAKUEWRNFWDBDT-UHFFFAOYSA-N
• XLogP: 18.57
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 28
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.70
LogP ≤ 5	18.57
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-dibutoxy-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-dibutoxy-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 140550386) is 3,8-dibutoxy-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-dibutoxy-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-dibutoxy-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(OCCCC)C3CCC4C5C(CCC2C35)C(OCCCC)CC4N(C2CCC(C)CC2)C2CCC(CCCCCCCC)CC2)CC1.

What is the InChIKey of 3,8-dibutoxy-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 DAKUEWRNFWDBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H120N2O2/c1-7-11-15-17-19-21-23-51-29-37-55(38-30-51)67(53-33-25-49(5)26-34-53)61-47-63(69-45-13-9-3)59-44-42-58-62(48-64(70-46-14-10-4)60-43-41-57(61)65(59)66(58)60)68(54-35-27-50(6)28-36-54)56-39-31-52(32-40-56)24-22-20-18-16-12-8-2/h49-66H,7-48H2,1-6H3.

What are the key properties of 3,8-dibutoxy-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-dibutoxy-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 973.70 g/mol, XLogP of 18.57, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-dibutoxy-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 140550386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).