1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-3-[4-[3-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol

C52H106N6O2 — CID 24896026

IUPAC1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-3-[4-[3-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
SMILESCCCCCCCC/C=C\CCCCCC(CCCN)CCNCC(O)CN1CCN(CC(O)CNCCC(CCCN)CCCCC/C=C\CCCCCCCC)CC1
InChIInChI=1S/C52H106N6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-49(33-29-37-53)35-39-55-45-51(59)47-57-41-43-58(44-42-57)48-52(60)46-56-40-36-50(34-30-38-54)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49-52,55-56,59-60H,3-16,21-48,53-54H2,1-2H3/b19-17-,20-18-
InChIKeyAWVLFNXUSPBXDE-CLFAGFIQSA-N
MW847.46 g/mol
LogP10.51
Rot. Bonds46

About 1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-3-[4-[3-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol

1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-3-[4-[3-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol (PubChem CID 24896026) has the molecular formula C52H106N6O2 and a molecular weight of 847.46 g/mol. Its IUPAC name is 1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-3-[4-[3-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-3-[4-[3-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
PubChem CID24896026
Molecular FormulaC52H106N6O2
Molecular Weight847.46 g/mol
Exact Mass846.84
IUPAC Name1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-3-[4-[3-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
SMILESCCCCCCCC/C=C\CCCCCC(CCCN)CCNCC(O)CN1CCN(CC(O)CNCCC(CCCN)CCCCC/C=C\CCCCCCCC)CC1
InChIInChI=1S/C52H106N6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-49(33-29-37-53)35-39-55-45-51(59)47-57-41-43-58(44-42-57)48-52(60)46-56-40-36-50(34-30-38-54)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49-52,55-56,59-60H,3-16,21-48,53-54H2,1-2H3/b19-17-,20-18-
InChIKeyAWVLFNXUSPBXDE-CLFAGFIQSA-N
XLogP10.51
TPSA123.04 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.46
LogP ≤ 510.51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-3-[4-[3-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-3-[4-[3-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol (CID 24896026) is 1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-3-[4-[3-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-3-[4-[3-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-3-[4-[3-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol is CCCCCCCC/C=C\CCCCCC(CCCN)CCNCC(O)CN1CCN(CC(O)CNCCC(CCCN)CCCCC/C=C\CCCCCCCC)CC1.
What is the InChIKey of 1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-3-[4-[3-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The InChIKey is AWVLFNXUSPBXDE-CLFAGFIQSA-N. The full InChI is InChI=1S/C52H106N6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-49(33-29-37-53)35-39-55-45-51(59)47-57-41-43-58(44-42-57)48-52(60)46-56-40-36-50(34-30-38-54)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49-52,55-56,59-60H,3-16,21-48,53-54H2,1-2H3/b19-17-,20-18-.
What are the key properties of 1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-3-[4-[3-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-3-[4-[3-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol has a molecular weight of 847.46 g/mol, XLogP of 10.51, 46 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-3-[4-[3-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 24896026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).