(2R)-1-[4-[(2R)-2-hydroxy-9-phenylnonyl]-1,4-diazepan-1-yl]-9-phenylnonan-2-ol

C35H56N2O2 — CID 71463399

IUPAC(2R)-1-[4-[(2R)-2-hydroxy-9-phenylnonyl]-1,4-diazepan-1-yl]-9-phenylnonan-2-ol
SMILESO[C@H](CCCCCCCc1ccccc1)CN1CCCN(C[C@H](O)CCCCCCCc2ccccc2)CC1
InChIInChI=1S/C35H56N2O2/c38-34(24-15-5-1-3-9-18-32-20-11-7-12-21-32)30-36-26-17-27-37(29-28-36)31-35(39)25-16-6-2-4-10-19-33-22-13-8-14-23-33/h7-8,11-14,20-23,34-35,38-39H,1-6,9-10,15-19,24-31H2/t34-,35-/m1/s1
InChIKeyFWPORARAYRGROB-VSJLXWSYSA-N
MW536.85 g/mol
LogP6.88
Rot. Bonds20

About (2R)-1-[4-[(2R)-2-hydroxy-9-phenylnonyl]-1,4-diazepan-1-yl]-9-phenylnonan-2-ol

(2R)-1-[4-[(2R)-2-hydroxy-9-phenylnonyl]-1,4-diazepan-1-yl]-9-phenylnonan-2-ol (PubChem CID 71463399) has the molecular formula C35H56N2O2 and a molecular weight of 536.85 g/mol. Its IUPAC name is (2R)-1-[4-[(2R)-2-hydroxy-9-phenylnonyl]-1,4-diazepan-1-yl]-9-phenylnonan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[(2R)-2-hydroxy-9-phenylnonyl]-1,4-diazepan-1-yl]-9-phenylnonan-2-ol
PubChem CID71463399
Molecular FormulaC35H56N2O2
Molecular Weight536.85 g/mol
Exact Mass536.43
IUPAC Name(2R)-1-[4-[(2R)-2-hydroxy-9-phenylnonyl]-1,4-diazepan-1-yl]-9-phenylnonan-2-ol
SMILESO[C@H](CCCCCCCc1ccccc1)CN1CCCN(C[C@H](O)CCCCCCCc2ccccc2)CC1
InChIInChI=1S/C35H56N2O2/c38-34(24-15-5-1-3-9-18-32-20-11-7-12-21-32)30-36-26-17-27-37(29-28-36)31-35(39)25-16-6-2-4-10-19-33-22-13-8-14-23-33/h7-8,11-14,20-23,34-35,38-39H,1-6,9-10,15-19,24-31H2/t34-,35-/m1/s1
InChIKeyFWPORARAYRGROB-VSJLXWSYSA-N
XLogP6.88
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.85
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2R)-1-[4-[(2R)-2-hydroxy-9-phenylnonyl]-1,4-diazepan-1-yl]-9-phenylnonan-2-ol?
The IUPAC name of (2R)-1-[4-[(2R)-2-hydroxy-9-phenylnonyl]-1,4-diazepan-1-yl]-9-phenylnonan-2-ol (CID 71463399) is (2R)-1-[4-[(2R)-2-hydroxy-9-phenylnonyl]-1,4-diazepan-1-yl]-9-phenylnonan-2-ol.
What is the SMILES notation for (2R)-1-[4-[(2R)-2-hydroxy-9-phenylnonyl]-1,4-diazepan-1-yl]-9-phenylnonan-2-ol?
The canonical SMILES for (2R)-1-[4-[(2R)-2-hydroxy-9-phenylnonyl]-1,4-diazepan-1-yl]-9-phenylnonan-2-ol is O[C@H](CCCCCCCc1ccccc1)CN1CCCN(C[C@H](O)CCCCCCCc2ccccc2)CC1.
What is the InChIKey of (2R)-1-[4-[(2R)-2-hydroxy-9-phenylnonyl]-1,4-diazepan-1-yl]-9-phenylnonan-2-ol?
The InChIKey is FWPORARAYRGROB-VSJLXWSYSA-N. The full InChI is InChI=1S/C35H56N2O2/c38-34(24-15-5-1-3-9-18-32-20-11-7-12-21-32)30-36-26-17-27-37(29-28-36)31-35(39)25-16-6-2-4-10-19-33-22-13-8-14-23-33/h7-8,11-14,20-23,34-35,38-39H,1-6,9-10,15-19,24-31H2/t34-,35-/m1/s1.
What are the key properties of (2R)-1-[4-[(2R)-2-hydroxy-9-phenylnonyl]-1,4-diazepan-1-yl]-9-phenylnonan-2-ol?
(2R)-1-[4-[(2R)-2-hydroxy-9-phenylnonyl]-1,4-diazepan-1-yl]-9-phenylnonan-2-ol has a molecular weight of 536.85 g/mol, XLogP of 6.88, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(2R)-2-hydroxy-9-phenylnonyl]-1,4-diazepan-1-yl]-9-phenylnonan-2-ol is sourced from PubChem (CID 71463399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).