(Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide

C52H104Br2N4O2 — CID 172726509

IUPAC(Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide
SMILESBr.Br.CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCN(C)CCCCCCCN(C)CCCNC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C52H102N4O2.2BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-43-51(57)53-45-38-41-49-55(3)47-39-34-31-35-40-48-56(4)50-42-46-54-52(58)44-37-33-30-28-26-24-22-20-18-16-14-12-10-8-6-2;;/h19-22H,5-18,23-50H2,1-4H3,(H,53,57)(H,54,58);2*1H/b21-19-,22-20-;;
InChIKeyHFIMPMOWPVBLOJ-ZEUFFFBISA-N
MW977.24 g/mol
LogP15.43
Rot. Bonds47

About (Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide

(Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide (PubChem CID 172726509) has the molecular formula C52H104Br2N4O2 and a molecular weight of 977.24 g/mol. Its IUPAC name is (Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide.

Molecular Properties

Compound Name(Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide
PubChem CID172726509
Molecular FormulaC52H104Br2N4O2
Molecular Weight977.24 g/mol
Exact Mass974.65
IUPAC Name(Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide
SMILESBr.Br.CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCN(C)CCCCCCCN(C)CCCNC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C52H102N4O2.2BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-43-51(57)53-45-38-41-49-55(3)47-39-34-31-35-40-48-56(4)50-42-46-54-52(58)44-37-33-30-28-26-24-22-20-18-16-14-12-10-8-6-2;;/h19-22H,5-18,23-50H2,1-4H3,(H,53,57)(H,54,58);2*1H/b21-19-,22-20-;;
InChIKeyHFIMPMOWPVBLOJ-ZEUFFFBISA-N
XLogP15.43
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds47
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.24
LogP ≤ 515.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[4-[methyl-[5-[methyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]amino]pent-2-enyl]amino]butyl]octadec-9-enamide;dihydrobromide
CID 175897161
N-[3-[3-acetamidopropyl(methyl)amino]propyl]octadec-9-enamide
CID 154225120
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(Z)-N-dodecyldocos-13-enamide
CID 87733981
N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide
CID 123913182
N-[3-[2-hydroxyethyl(methyl)amino]propyl]pentadecanamide
CID 102462917

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide?
The IUPAC name of (Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide (CID 172726509) is (Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide.
What is the SMILES notation for (Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide?
The canonical SMILES for (Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide is Br.Br.CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCN(C)CCCCCCCN(C)CCCNC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide?
The InChIKey is HFIMPMOWPVBLOJ-ZEUFFFBISA-N. The full InChI is InChI=1S/C52H102N4O2.2BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-43-51(57)53-45-38-41-49-55(3)47-39-34-31-35-40-48-56(4)50-42-46-54-52(58)44-37-33-30-28-26-24-22-20-18-16-14-12-10-8-6-2;;/h19-22H,5-18,23-50H2,1-4H3,(H,53,57)(H,54,58);2*1H/b21-19-,22-20-;;.
What are the key properties of (Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide?
(Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide has a molecular weight of 977.24 g/mol, XLogP of 15.43, 47 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide is sourced from PubChem (CID 172726509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).