(2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-4-methylpiperazin-4-ium-1-yl]-7-phenylheptan-2-ol

C31H49N2O2+ — CID 71463408

IUPAC(2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-4-methylpiperazin-4-ium-1-yl]-7-phenylheptan-2-ol
SMILESC[N+]1(C[C@H](O)CCCCCc2ccccc2)CCN(C[C@H](O)CCCCCc2ccccc2)CC1
InChIInChI=1S/C31H49N2O2/c1-33(27-31(35)21-13-5-11-19-29-16-8-3-9-17-29)24-22-32(23-25-33)26-30(34)20-12-4-10-18-28-14-6-2-7-15-28/h2-3,6-9,14-17,30-31,34-35H,4-5,10-13,18-27H2,1H3/q+1/t30-,31-/m1/s1
InChIKeyZZSJOOTYYFDUNQ-FIRIVFDPSA-N
MW481.75 g/mol
LogP5.08
Rot. Bonds16

About (2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-4-methylpiperazin-4-ium-1-yl]-7-phenylheptan-2-ol

(2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-4-methylpiperazin-4-ium-1-yl]-7-phenylheptan-2-ol (PubChem CID 71463408) has the molecular formula C31H49N2O2+ and a molecular weight of 481.75 g/mol. Its IUPAC name is (2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-4-methylpiperazin-4-ium-1-yl]-7-phenylheptan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-4-methylpiperazin-4-ium-1-yl]-7-phenylheptan-2-ol
PubChem CID71463408
Molecular FormulaC31H49N2O2+
Molecular Weight481.75 g/mol
Exact Mass481.38
IUPAC Name(2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-4-methylpiperazin-4-ium-1-yl]-7-phenylheptan-2-ol
SMILESC[N+]1(C[C@H](O)CCCCCc2ccccc2)CCN(C[C@H](O)CCCCCc2ccccc2)CC1
InChIInChI=1S/C31H49N2O2/c1-33(27-31(35)21-13-5-11-19-29-16-8-3-9-17-29)24-22-32(23-25-33)26-30(34)20-12-4-10-18-28-14-6-2-7-15-28/h2-3,6-9,14-17,30-31,34-35H,4-5,10-13,18-27H2,1H3/q+1/t30-,31-/m1/s1
InChIKeyZZSJOOTYYFDUNQ-FIRIVFDPSA-N
XLogP5.08
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.75
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-4-methylpiperazin-4-ium-1-yl]-7-phenylheptan-2-ol?
The IUPAC name of (2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-4-methylpiperazin-4-ium-1-yl]-7-phenylheptan-2-ol (CID 71463408) is (2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-4-methylpiperazin-4-ium-1-yl]-7-phenylheptan-2-ol.
What is the SMILES notation for (2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-4-methylpiperazin-4-ium-1-yl]-7-phenylheptan-2-ol?
The canonical SMILES for (2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-4-methylpiperazin-4-ium-1-yl]-7-phenylheptan-2-ol is C[N+]1(C[C@H](O)CCCCCc2ccccc2)CCN(C[C@H](O)CCCCCc2ccccc2)CC1.
What is the InChIKey of (2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-4-methylpiperazin-4-ium-1-yl]-7-phenylheptan-2-ol?
The InChIKey is ZZSJOOTYYFDUNQ-FIRIVFDPSA-N. The full InChI is InChI=1S/C31H49N2O2/c1-33(27-31(35)21-13-5-11-19-29-16-8-3-9-17-29)24-22-32(23-25-33)26-30(34)20-12-4-10-18-28-14-6-2-7-15-28/h2-3,6-9,14-17,30-31,34-35H,4-5,10-13,18-27H2,1H3/q+1/t30-,31-/m1/s1.
What are the key properties of (2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-4-methylpiperazin-4-ium-1-yl]-7-phenylheptan-2-ol?
(2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-4-methylpiperazin-4-ium-1-yl]-7-phenylheptan-2-ol has a molecular weight of 481.75 g/mol, XLogP of 5.08, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-4-methylpiperazin-4-ium-1-yl]-7-phenylheptan-2-ol is sourced from PubChem (CID 71463408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).