4-[1,3-bis[1-hexyl-2,6-di(propan-2-yl)piperidin-4-yl]propyl]-1-hexyl-2,6-di(propan-2-yl)piperidine

C54H107N3 — CID 121244691

IUPAC4-[1,3-bis[1-hexyl-2,6-di(propan-2-yl)piperidin-4-yl]propyl]-1-hexyl-2,6-di(propan-2-yl)piperidine
SMILESCCCCCCN1C(C(C)C)CC(CCC(C2CC(C(C)C)N(CCCCCC)C(C(C)C)C2)C2CC(C(C)C)N(CCCCCC)C(C(C)C)C2)CC1C(C)C
InChIInChI=1S/C54H107N3/c1-16-19-22-25-30-55-49(39(4)5)33-45(34-50(55)40(6)7)28-29-48(46-35-51(41(8)9)56(31-26-23-20-17-2)52(36-46)42(10)11)47-37-53(43(12)13)57(32-27-24-21-18-3)54(38-47)44(14)15/h39-54H,16-38H2,1-15H3
InChIKeyPVRZGYWDXGIVLO-UHFFFAOYSA-N
MW798.47 g/mol
LogP15.41
Rot. Bonds26

About 4-[1,3-bis[1-hexyl-2,6-di(propan-2-yl)piperidin-4-yl]propyl]-1-hexyl-2,6-di(propan-2-yl)piperidine

4-[1,3-bis[1-hexyl-2,6-di(propan-2-yl)piperidin-4-yl]propyl]-1-hexyl-2,6-di(propan-2-yl)piperidine (PubChem CID 121244691) has the molecular formula C54H107N3 and a molecular weight of 798.47 g/mol. Its IUPAC name is 4-[1,3-bis[1-hexyl-2,6-di(propan-2-yl)piperidin-4-yl]propyl]-1-hexyl-2,6-di(propan-2-yl)piperidine.

Molecular Properties

Compound Name4-[1,3-bis[1-hexyl-2,6-di(propan-2-yl)piperidin-4-yl]propyl]-1-hexyl-2,6-di(propan-2-yl)piperidine
PubChem CID121244691
Molecular FormulaC54H107N3
Molecular Weight798.47 g/mol
Exact Mass797.85
IUPAC Name4-[1,3-bis[1-hexyl-2,6-di(propan-2-yl)piperidin-4-yl]propyl]-1-hexyl-2,6-di(propan-2-yl)piperidine
SMILESCCCCCCN1C(C(C)C)CC(CCC(C2CC(C(C)C)N(CCCCCC)C(C(C)C)C2)C2CC(C(C)C)N(CCCCCC)C(C(C)C)C2)CC1C(C)C
InChIInChI=1S/C54H107N3/c1-16-19-22-25-30-55-49(39(4)5)33-45(34-50(55)40(6)7)28-29-48(46-35-51(41(8)9)56(31-26-23-20-17-2)52(36-46)42(10)11)47-37-53(43(12)13)57(32-27-24-21-18-3)54(38-47)44(14)15/h39-54H,16-38H2,1-15H3
InChIKeyPVRZGYWDXGIVLO-UHFFFAOYSA-N
XLogP15.41
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.47
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-bis[1-hexyl-2,6-di(propan-2-yl)piperidin-4-yl]propyl]-1-hexyl-2,6-di(propan-2-yl)piperidine?
The IUPAC name of 4-[1,3-bis[1-hexyl-2,6-di(propan-2-yl)piperidin-4-yl]propyl]-1-hexyl-2,6-di(propan-2-yl)piperidine (CID 121244691) is 4-[1,3-bis[1-hexyl-2,6-di(propan-2-yl)piperidin-4-yl]propyl]-1-hexyl-2,6-di(propan-2-yl)piperidine.
What is the SMILES notation for 4-[1,3-bis[1-hexyl-2,6-di(propan-2-yl)piperidin-4-yl]propyl]-1-hexyl-2,6-di(propan-2-yl)piperidine?
The canonical SMILES for 4-[1,3-bis[1-hexyl-2,6-di(propan-2-yl)piperidin-4-yl]propyl]-1-hexyl-2,6-di(propan-2-yl)piperidine is CCCCCCN1C(C(C)C)CC(CCC(C2CC(C(C)C)N(CCCCCC)C(C(C)C)C2)C2CC(C(C)C)N(CCCCCC)C(C(C)C)C2)CC1C(C)C.
What is the InChIKey of 4-[1,3-bis[1-hexyl-2,6-di(propan-2-yl)piperidin-4-yl]propyl]-1-hexyl-2,6-di(propan-2-yl)piperidine?
The InChIKey is PVRZGYWDXGIVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H107N3/c1-16-19-22-25-30-55-49(39(4)5)33-45(34-50(55)40(6)7)28-29-48(46-35-51(41(8)9)56(31-26-23-20-17-2)52(36-46)42(10)11)47-37-53(43(12)13)57(32-27-24-21-18-3)54(38-47)44(14)15/h39-54H,16-38H2,1-15H3.
What are the key properties of 4-[1,3-bis[1-hexyl-2,6-di(propan-2-yl)piperidin-4-yl]propyl]-1-hexyl-2,6-di(propan-2-yl)piperidine?
4-[1,3-bis[1-hexyl-2,6-di(propan-2-yl)piperidin-4-yl]propyl]-1-hexyl-2,6-di(propan-2-yl)piperidine has a molecular weight of 798.47 g/mol, XLogP of 15.41, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-bis[1-hexyl-2,6-di(propan-2-yl)piperidin-4-yl]propyl]-1-hexyl-2,6-di(propan-2-yl)piperidine is sourced from PubChem (CID 121244691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).