(Z)-3-(3-amino-2-hydroxypropyl)-N-[3-[4-[3-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide

C52H102N6O4 — CID 66778736

IUPAC(Z)-3-(3-amino-2-hydroxypropyl)-N-[3-[4-[3-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCC(CC(=O)NCCCN1CCN(CCCNC(=O)CC(CCCCC/C=C\CCCCCCCC)CC(O)CN)CC1)CC(O)CN
InChIInChI=1S/C52H102N6O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-47(41-49(59)45-53)43-51(61)55-33-29-35-57-37-39-58(40-38-57)36-30-34-56-52(62)44-48(42-50(60)46-54)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47-50,59-60H,3-16,21-46,53-54H2,1-2H3,(H,55,61)(H,56,62)/b19-17-,20-18-
InChIKeyVJSJZJFDIDYJHG-CLFAGFIQSA-N
MW875.43 g/mol
LogP9.56
Rot. Bonds44

About (Z)-3-(3-amino-2-hydroxypropyl)-N-[3-[4-[3-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide

(Z)-3-(3-amino-2-hydroxypropyl)-N-[3-[4-[3-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide (PubChem CID 66778736) has the molecular formula C52H102N6O4 and a molecular weight of 875.43 g/mol. Its IUPAC name is (Z)-3-(3-amino-2-hydroxypropyl)-N-[3-[4-[3-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-3-(3-amino-2-hydroxypropyl)-N-[3-[4-[3-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide
PubChem CID66778736
Molecular FormulaC52H102N6O4
Molecular Weight875.43 g/mol
Exact Mass874.80
IUPAC Name(Z)-3-(3-amino-2-hydroxypropyl)-N-[3-[4-[3-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCC(CC(=O)NCCCN1CCN(CCCNC(=O)CC(CCCCC/C=C\CCCCCCCC)CC(O)CN)CC1)CC(O)CN
InChIInChI=1S/C52H102N6O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-47(41-49(59)45-53)43-51(61)55-33-29-35-57-37-39-58(40-38-57)36-30-34-56-52(62)44-48(42-50(60)46-54)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47-50,59-60H,3-16,21-46,53-54H2,1-2H3,(H,55,61)(H,56,62)/b19-17-,20-18-
InChIKeyVJSJZJFDIDYJHG-CLFAGFIQSA-N
XLogP9.56
TPSA157.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.43
LogP ≤ 59.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-3-(3-amino-2-hydroxypropyl)-N-[3-[4-[3-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-amino-2-hydroxypropyl)-N-[3-[4-[3-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide?
The IUPAC name of (Z)-3-(3-amino-2-hydroxypropyl)-N-[3-[4-[3-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide (CID 66778736) is (Z)-3-(3-amino-2-hydroxypropyl)-N-[3-[4-[3-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide.
What is the SMILES notation for (Z)-3-(3-amino-2-hydroxypropyl)-N-[3-[4-[3-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide?
The canonical SMILES for (Z)-3-(3-amino-2-hydroxypropyl)-N-[3-[4-[3-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCC(CC(=O)NCCCN1CCN(CCCNC(=O)CC(CCCCC/C=C\CCCCCCCC)CC(O)CN)CC1)CC(O)CN.
What is the InChIKey of (Z)-3-(3-amino-2-hydroxypropyl)-N-[3-[4-[3-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide?
The InChIKey is VJSJZJFDIDYJHG-CLFAGFIQSA-N. The full InChI is InChI=1S/C52H102N6O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-47(41-49(59)45-53)43-51(61)55-33-29-35-57-37-39-58(40-38-57)36-30-34-56-52(62)44-48(42-50(60)46-54)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47-50,59-60H,3-16,21-46,53-54H2,1-2H3,(H,55,61)(H,56,62)/b19-17-,20-18-.
What are the key properties of (Z)-3-(3-amino-2-hydroxypropyl)-N-[3-[4-[3-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide?
(Z)-3-(3-amino-2-hydroxypropyl)-N-[3-[4-[3-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide has a molecular weight of 875.43 g/mol, XLogP of 9.56, 44 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-amino-2-hydroxypropyl)-N-[3-[4-[3-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide is sourced from PubChem (CID 66778736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).