(Z,7R)-18-[bis[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol

C54H105NO3 — CID 87119924

IUPAC(Z,7R)-18-[bis[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C[C@H](O)CCCCCC)CCCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C54H105NO3/c1-4-7-10-34-43-52(56)46-37-28-22-16-13-19-25-31-40-49-55(50-41-32-26-20-14-17-23-29-38-47-53(57)44-35-11-8-5-2)51-42-33-27-21-15-18-24-30-39-48-54(58)45-36-12-9-6-3/h28-30,37-39,52-54,56-58H,4-27,31-36,40-51H2,1-3H3/b37-28-,38-29-,39-30-/t52-,53-,54-/m1/s1
InChIKeyOMUGCBHAKWOOKB-DZEJNBJVSA-N
MW816.44 g/mol
LogP16.31
Rot. Bonds48

About (Z,7R)-18-[bis[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol

(Z,7R)-18-[bis[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol (PubChem CID 87119924) has the molecular formula C54H105NO3 and a molecular weight of 816.44 g/mol. Its IUPAC name is (Z,7R)-18-[bis[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol.

Molecular Properties

Compound Name(Z,7R)-18-[bis[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol
PubChem CID87119924
Molecular FormulaC54H105NO3
Molecular Weight816.44 g/mol
Exact Mass815.81
IUPAC Name(Z,7R)-18-[bis[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C[C@H](O)CCCCCC)CCCCCCCC/C=C\C[C@H](O)CCCCCC
InChIInChI=1S/C54H105NO3/c1-4-7-10-34-43-52(56)46-37-28-22-16-13-19-25-31-40-49-55(50-41-32-26-20-14-17-23-29-38-47-53(57)44-35-11-8-5-2)51-42-33-27-21-15-18-24-30-39-48-54(58)45-36-12-9-6-3/h28-30,37-39,52-54,56-58H,4-27,31-36,40-51H2,1-3H3/b37-28-,38-29-,39-30-/t52-,53-,54-/m1/s1
InChIKeyOMUGCBHAKWOOKB-DZEJNBJVSA-N
XLogP16.31
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds48
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.44
LogP ≤ 516.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,7R)-18-[bis[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol?
The IUPAC name of (Z,7R)-18-[bis[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol (CID 87119924) is (Z,7R)-18-[bis[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol.
What is the SMILES notation for (Z,7R)-18-[bis[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol?
The canonical SMILES for (Z,7R)-18-[bis[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol is CCCCCC[C@@H](O)C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C[C@H](O)CCCCCC)CCCCCCCC/C=C\C[C@H](O)CCCCCC.
What is the InChIKey of (Z,7R)-18-[bis[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol?
The InChIKey is OMUGCBHAKWOOKB-DZEJNBJVSA-N. The full InChI is InChI=1S/C54H105NO3/c1-4-7-10-34-43-52(56)46-37-28-22-16-13-19-25-31-40-49-55(50-41-32-26-20-14-17-23-29-38-47-53(57)44-35-11-8-5-2)51-42-33-27-21-15-18-24-30-39-48-54(58)45-36-12-9-6-3/h28-30,37-39,52-54,56-58H,4-27,31-36,40-51H2,1-3H3/b37-28-,38-29-,39-30-/t52-,53-,54-/m1/s1.
What are the key properties of (Z,7R)-18-[bis[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol?
(Z,7R)-18-[bis[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol has a molecular weight of 816.44 g/mol, XLogP of 16.31, 48 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,7R)-18-[bis[(Z,12R)-12-hydroxyoctadec-9-enyl]amino]octadec-9-en-7-ol is sourced from PubChem (CID 87119924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).