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

C52H106N6O2 — CID 66777860

IUPAC(Z)-1-amino-4-[2-[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol
SMILESCCCCCCCC/C=C\CCCCCC(CCNC(CC)N1CCN(C(CC)NCCC(CCCCC/C=C\CCCCCCCC)CC(O)CN)CC1)CC(O)CN
InChIInChI=1S/C52H106N6O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-47(43-49(59)45-53)35-37-55-51(7-3)57-39-41-58(42-40-57)52(8-4)56-38-36-48(44-50(60)46-54)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,47-52,55-56,59-60H,5-20,25-46,53-54H2,1-4H3/b23-21-,24-22-
InChIKeyHPJRQCSAHRSYKH-SXAUZNKPSA-N
MW847.46 g/mol
LogP11.20
Rot. Bonds44

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

(Z)-1-amino-4-[2-[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol (PubChem CID 66777860) has the molecular formula C52H106N6O2 and a molecular weight of 847.46 g/mol. Its IUPAC name is (Z)-1-amino-4-[2-[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propylamino]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]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol
PubChem CID66777860
Molecular FormulaC52H106N6O2
Molecular Weight847.46 g/mol
Exact Mass846.84
IUPAC Name(Z)-1-amino-4-[2-[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol
SMILESCCCCCCCC/C=C\CCCCCC(CCNC(CC)N1CCN(C(CC)NCCC(CCCCC/C=C\CCCCCCCC)CC(O)CN)CC1)CC(O)CN
InChIInChI=1S/C52H106N6O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-47(43-49(59)45-53)35-37-55-51(7-3)57-39-41-58(42-40-57)52(8-4)56-38-36-48(44-50(60)46-54)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,47-52,55-56,59-60H,5-20,25-46,53-54H2,1-4H3/b23-21-,24-22-
InChIKeyHPJRQCSAHRSYKH-SXAUZNKPSA-N
XLogP11.20
TPSA123.04 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.46
LogP ≤ 511.20
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 (Z)-1-amino-4-[2-[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propylamino]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]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol (CID 66777860) is (Z)-1-amino-4-[2-[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propylamino]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]propyl]piperazin-1-yl]propylamino]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]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol is CCCCCCCC/C=C\CCCCCC(CCNC(CC)N1CCN(C(CC)NCCC(CCCCC/C=C\CCCCCCCC)CC(O)CN)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]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol?
The InChIKey is HPJRQCSAHRSYKH-SXAUZNKPSA-N. The full InChI is InChI=1S/C52H106N6O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-47(43-49(59)45-53)35-37-55-51(7-3)57-39-41-58(42-40-57)52(8-4)56-38-36-48(44-50(60)46-54)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,47-52,55-56,59-60H,5-20,25-46,53-54H2,1-4H3/b23-21-,24-22-.
What are the key properties of (Z)-1-amino-4-[2-[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol?
(Z)-1-amino-4-[2-[1-[4-[1-[[(Z)-3-(3-amino-2-hydroxypropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol has a molecular weight of 847.46 g/mol, XLogP of 11.20, 44 rotatable bonds, 6 hydrogen bond donors, and 8 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]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol is sourced from PubChem (CID 66777860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).