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

C60H104N2O2 — CID 140550216

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

1-N,6-N-bis[4-(3-cyclohexylpropoxy)cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine (PubChem CID 140550216) has the molecular formula C60H104N2O2 and a molecular weight of 885.50 g/mol. Its IUPAC name is 1-N,6-N-bis[4-(3-cyclohexylpropoxy)cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[4-(3-cyclohexylpropoxy)cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
• PubChem CID: 140550216
• Molecular Formula: C60H104N2O2
• Molecular Weight: 885.50 g/mol
• Exact Mass: 884.81
• IUPAC Name: 1-N,6-N-bis[4-(3-cyclohexylpropoxy)cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
• SMILES: CC1CCC(N(C2CCC(OCCCC3CCCCC3)CC2)C2CCC3CCC4C5C(CCC2C35)CCC4N(C2CCC(C)CC2)C2CCC(OCCCC3CCCCC3)CC2)CC1
• InChI: InChI=1S/C60H104N2O2/c1-43-17-25-49(26-18-43)61(51-29-33-53(34-30-51)63-41-9-15-45-11-5-3-6-12-45)57-39-23-47-22-38-56-58(40-24-48-21-37-55(57)59(47)60(48)56)62(50-27-19-44(2)20-28-50)52-31-35-54(36-32-52)64-42-10-16-46-13-7-4-8-14-46/h43-60H,3-42H2,1-2H3
• InChIKey: GRTHWZBPRRJLOQ-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.50
LogP ≤ 5	15.73
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,6-N-bis[4-(3-cyclohexylpropoxy)cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[4-(3-cyclohexylpropoxy)cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine (CID 140550216) is 1-N,6-N-bis[4-(3-cyclohexylpropoxy)cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-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 1-N,6-N-bis[4-(3-cyclohexylpropoxy)cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[4-(3-cyclohexylpropoxy)cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine is CC1CCC(N(C2CCC(OCCCC3CCCCC3)CC2)C2CCC3CCC4C5C(CCC2C35)CCC4N(C2CCC(C)CC2)C2CCC(OCCCC3CCCCC3)CC2)CC1.

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

The InChIKey is GRTHWZBPRRJLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H104N2O2/c1-43-17-25-49(26-18-43)61(51-29-33-53(34-30-51)63-41-9-15-45-11-5-3-6-12-45)57-39-23-47-22-38-56-58(40-24-48-21-37-55(57)59(47)60(48)56)62(50-27-19-44(2)20-28-50)52-31-35-54(36-32-52)64-42-10-16-46-13-7-4-8-14-46/h43-60H,3-42H2,1-2H3.

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

1-N,6-N-bis[4-(3-cyclohexylpropoxy)cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-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 885.50 g/mol, XLogP of 15.73, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis[4-(3-cyclohexylpropoxy)cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-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 140550216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).