(Z)-1-amino-4-[2-[[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]amino]ethyl]nonadec-10-en-2-ol

C52H106N6O4 — CID 66777464

IUPAC(Z)-1-amino-4-[2-[[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]amino]ethyl]nonadec-10-en-2-ol
SMILESCCCCCCCC/C=C\CCCCCC(CCNC(C(C)O)N1CCN(C(NCCC(CCCCC/C=C\CCCCCCCC)CC(O)CN)C(C)O)CC1)CC(O)CN
InChIInChI=1S/C52H106N6O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47(41-49(61)43-53)33-35-55-51(45(3)59)57-37-39-58(40-38-57)52(46(4)60)56-36-34-48(42-50(62)44-54)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,45-52,55-56,59-62H,5-18,23-44,53-54H2,1-4H3/b21-19-,22-20-
InChIKeyBSXHHLOCWPLGHO-WRBBJXAJSA-N
MW879.46 g/mol
LogP9.14
Rot. Bonds44

About (Z)-1-amino-4-[2-[[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]amino]ethyl]nonadec-10-en-2-ol

(Z)-1-amino-4-[2-[[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]amino]ethyl]nonadec-10-en-2-ol (PubChem CID 66777464) has the molecular formula C52H106N6O4 and a molecular weight of 879.46 g/mol. Its IUPAC name is (Z)-1-amino-4-[2-[[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]amino]ethyl]nonadec-10-en-2-ol.

Molecular Properties

Compound Name(Z)-1-amino-4-[2-[[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]amino]ethyl]nonadec-10-en-2-ol
PubChem CID66777464
Molecular FormulaC52H106N6O4
Molecular Weight879.46 g/mol
Exact Mass878.83
IUPAC Name(Z)-1-amino-4-[2-[[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]amino]ethyl]nonadec-10-en-2-ol
SMILESCCCCCCCC/C=C\CCCCCC(CCNC(C(C)O)N1CCN(C(NCCC(CCCCC/C=C\CCCCCCCC)CC(O)CN)C(C)O)CC1)CC(O)CN
InChIInChI=1S/C52H106N6O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47(41-49(61)43-53)33-35-55-51(45(3)59)57-37-39-58(40-38-57)52(46(4)60)56-36-34-48(42-50(62)44-54)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,45-52,55-56,59-62H,5-18,23-44,53-54H2,1-4H3/b21-19-,22-20-
InChIKeyBSXHHLOCWPLGHO-WRBBJXAJSA-N
XLogP9.14
TPSA163.50 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.46
LogP ≤ 59.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (Z)-1-amino-4-[2-[[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]amino]ethyl]nonadec-10-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-amino-4-[2-[[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]amino]ethyl]nonadec-10-en-2-ol?
The IUPAC name of (Z)-1-amino-4-[2-[[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]amino]ethyl]nonadec-10-en-2-ol (CID 66777464) is (Z)-1-amino-4-[2-[[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]amino]ethyl]nonadec-10-en-2-ol.
What is the SMILES notation for (Z)-1-amino-4-[2-[[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]amino]ethyl]nonadec-10-en-2-ol?
The canonical SMILES for (Z)-1-amino-4-[2-[[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]amino]ethyl]nonadec-10-en-2-ol is CCCCCCCC/C=C\CCCCCC(CCNC(C(C)O)N1CCN(C(NCCC(CCCCC/C=C\CCCCCCCC)CC(O)CN)C(C)O)CC1)CC(O)CN.
What is the InChIKey of (Z)-1-amino-4-[2-[[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]amino]ethyl]nonadec-10-en-2-ol?
The InChIKey is BSXHHLOCWPLGHO-WRBBJXAJSA-N. The full InChI is InChI=1S/C52H106N6O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47(41-49(61)43-53)33-35-55-51(45(3)59)57-37-39-58(40-38-57)52(46(4)60)56-36-34-48(42-50(62)44-54)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,45-52,55-56,59-62H,5-18,23-44,53-54H2,1-4H3/b21-19-,22-20-.
What are the key properties of (Z)-1-amino-4-[2-[[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]amino]ethyl]nonadec-10-en-2-ol?
(Z)-1-amino-4-[2-[[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]amino]ethyl]nonadec-10-en-2-ol has a molecular weight of 879.46 g/mol, XLogP of 9.14, 44 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-amino-4-[2-[[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]amino]ethyl]nonadec-10-en-2-ol is sourced from PubChem (CID 66777464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).