N-[1-[4-[1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propyl]-3-[(Z)-pentadec-6-enyl]hexane-1,6-diamine

C52H106N6 — CID 66778059

IUPACN-[1-[4-[1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propyl]-3-[(Z)-pentadec-6-enyl]hexane-1,6-diamine
SMILESCCCCCCCC/C=C\CCCCCC(CCCN)CCNC(CC)N1CCN(C(CC)NCCC(CCCN)CCCCC/C=C\CCCCCCCC)CC1
InChIInChI=1S/C52H106N6/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-35-49(37-33-41-53)39-43-55-51(7-3)57-45-47-58(48-46-57)52(8-4)56-44-40-50(38-34-42-54)36-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,49-52,55-56H,5-20,25-48,53-54H2,1-4H3/b23-21-,24-22-
InChIKeyBRVPCRXGHWLIDJ-SXAUZNKPSA-N
MW815.46 g/mol
LogP13.26
Rot. Bonds44

About N-[1-[4-[1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propyl]-3-[(Z)-pentadec-6-enyl]hexane-1,6-diamine

N-[1-[4-[1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propyl]-3-[(Z)-pentadec-6-enyl]hexane-1,6-diamine (PubChem CID 66778059) has the molecular formula C52H106N6 and a molecular weight of 815.46 g/mol. Its IUPAC name is N-[1-[4-[1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propyl]-3-[(Z)-pentadec-6-enyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN-[1-[4-[1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propyl]-3-[(Z)-pentadec-6-enyl]hexane-1,6-diamine
PubChem CID66778059
Molecular FormulaC52H106N6
Molecular Weight815.46 g/mol
Exact Mass814.85
IUPAC NameN-[1-[4-[1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propyl]-3-[(Z)-pentadec-6-enyl]hexane-1,6-diamine
SMILESCCCCCCCC/C=C\CCCCCC(CCCN)CCNC(CC)N1CCN(C(CC)NCCC(CCCN)CCCCC/C=C\CCCCCCCC)CC1
InChIInChI=1S/C52H106N6/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-35-49(37-33-41-53)39-43-55-51(7-3)57-45-47-58(48-46-57)52(8-4)56-44-40-50(38-34-42-54)36-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,49-52,55-56H,5-20,25-48,53-54H2,1-4H3/b23-21-,24-22-
InChIKeyBRVPCRXGHWLIDJ-SXAUZNKPSA-N
XLogP13.26
TPSA82.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.46
LogP ≤ 513.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-[4-[1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propyl]-3-[(Z)-pentadec-6-enyl]hexane-1,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propyl]-3-[(Z)-pentadec-6-enyl]hexane-1,6-diamine?
The IUPAC name of N-[1-[4-[1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propyl]-3-[(Z)-pentadec-6-enyl]hexane-1,6-diamine (CID 66778059) is N-[1-[4-[1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propyl]-3-[(Z)-pentadec-6-enyl]hexane-1,6-diamine.
What is the SMILES notation for N-[1-[4-[1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propyl]-3-[(Z)-pentadec-6-enyl]hexane-1,6-diamine?
The canonical SMILES for N-[1-[4-[1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propyl]-3-[(Z)-pentadec-6-enyl]hexane-1,6-diamine is CCCCCCCC/C=C\CCCCCC(CCCN)CCNC(CC)N1CCN(C(CC)NCCC(CCCN)CCCCC/C=C\CCCCCCCC)CC1.
What is the InChIKey of N-[1-[4-[1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propyl]-3-[(Z)-pentadec-6-enyl]hexane-1,6-diamine?
The InChIKey is BRVPCRXGHWLIDJ-SXAUZNKPSA-N. The full InChI is InChI=1S/C52H106N6/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-35-49(37-33-41-53)39-43-55-51(7-3)57-45-47-58(48-46-57)52(8-4)56-44-40-50(38-34-42-54)36-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h21-24,49-52,55-56H,5-20,25-48,53-54H2,1-4H3/b23-21-,24-22-.
What are the key properties of N-[1-[4-[1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propyl]-3-[(Z)-pentadec-6-enyl]hexane-1,6-diamine?
N-[1-[4-[1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propyl]-3-[(Z)-pentadec-6-enyl]hexane-1,6-diamine has a molecular weight of 815.46 g/mol, XLogP of 13.26, 44 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propyl]-3-[(Z)-pentadec-6-enyl]hexane-1,6-diamine is sourced from PubChem (CID 66778059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).