(2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-7-phenylheptan-2-ol

C32H52N2O2+2 — CID 71463409

IUPAC(2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-7-phenylheptan-2-ol
SMILESC[N+]1(C[C@H](O)CCCCCc2ccccc2)CC[N+](C)(C[C@H](O)CCCCCc2ccccc2)CC1
InChIInChI=1S/C32H52N2O2/c1-33(27-31(35)21-13-5-11-19-29-15-7-3-8-16-29)23-25-34(2,26-24-33)28-32(36)22-14-6-12-20-30-17-9-4-10-18-30/h3-4,7-10,15-18,31-32,35-36H,5-6,11-14,19-28H2,1-2H3/q+2/t31-,32-,33?,34?/m1/s1
InChIKeyYZOARLJSCAVKBT-UJTVJLQXSA-N
MW496.78 g/mol
LogP5.22
Rot. Bonds16

About (2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-7-phenylheptan-2-ol

(2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-7-phenylheptan-2-ol (PubChem CID 71463409) has the molecular formula C32H52N2O2+2 and a molecular weight of 496.78 g/mol. Its IUPAC name is (2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-7-phenylheptan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-7-phenylheptan-2-ol
PubChem CID71463409
Molecular FormulaC32H52N2O2+2
Molecular Weight496.78 g/mol
Exact Mass496.40
IUPAC Name(2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-7-phenylheptan-2-ol
SMILESC[N+]1(C[C@H](O)CCCCCc2ccccc2)CC[N+](C)(C[C@H](O)CCCCCc2ccccc2)CC1
InChIInChI=1S/C32H52N2O2/c1-33(27-31(35)21-13-5-11-19-29-15-7-3-8-16-29)23-25-34(2,26-24-33)28-32(36)22-14-6-12-20-30-17-9-4-10-18-30/h3-4,7-10,15-18,31-32,35-36H,5-6,11-14,19-28H2,1-2H3/q+2/t31-,32-,33?,34?/m1/s1
InChIKeyYZOARLJSCAVKBT-UJTVJLQXSA-N
XLogP5.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.78
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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]-1,4-dimethylpiperazine-1,4-diium-1-yl]-7-phenylheptan-2-ol?
The IUPAC name of (2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-7-phenylheptan-2-ol (CID 71463409) is (2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-7-phenylheptan-2-ol.
What is the SMILES notation for (2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-7-phenylheptan-2-ol?
The canonical SMILES for (2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-7-phenylheptan-2-ol is C[N+]1(C[C@H](O)CCCCCc2ccccc2)CC[N+](C)(C[C@H](O)CCCCCc2ccccc2)CC1.
What is the InChIKey of (2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-7-phenylheptan-2-ol?
The InChIKey is YZOARLJSCAVKBT-UJTVJLQXSA-N. The full InChI is InChI=1S/C32H52N2O2/c1-33(27-31(35)21-13-5-11-19-29-15-7-3-8-16-29)23-25-34(2,26-24-33)28-32(36)22-14-6-12-20-30-17-9-4-10-18-30/h3-4,7-10,15-18,31-32,35-36H,5-6,11-14,19-28H2,1-2H3/q+2/t31-,32-,33?,34?/m1/s1.
What are the key properties of (2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-7-phenylheptan-2-ol?
(2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-7-phenylheptan-2-ol has a molecular weight of 496.78 g/mol, XLogP of 5.22, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(2R)-2-hydroxy-7-phenylheptyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]-7-phenylheptan-2-ol is sourced from PubChem (CID 71463409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).