(Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide

C28H58N4O — CID 10819608

IUPAC(Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C28H58N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(33)32-27-20-26-31-24-18-17-23-30-25-19-22-29/h9-10,30-31H,2-8,11-27,29H2,1H3,(H,32,33)/b10-9-
InChIKeyMLKSKAFQVXZZBV-KTKRTIGZSA-N
MW466.80 g/mol
LogP5.84
Rot. Bonds27

About (Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide

(Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide (PubChem CID 10819608) has the molecular formula C28H58N4O and a molecular weight of 466.80 g/mol. Its IUPAC name is (Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide
PubChem CID10819608
Molecular FormulaC28H58N4O
Molecular Weight466.80 g/mol
Exact Mass466.46
IUPAC Name(Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C28H58N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(33)32-27-20-26-31-24-18-17-23-30-25-19-22-29/h9-10,30-31H,2-8,11-27,29H2,1H3,(H,32,33)/b10-9-
InChIKeyMLKSKAFQVXZZBV-KTKRTIGZSA-N
XLogP5.84
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.80
LogP ≤ 55.84
H-Bond Donors ≤ 54
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

(E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide
CID 6366527
(Z)-N-(4-aminobutyl)pentadec-9-enamide
CID 171117158
(Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide
CID 149363238
(Z)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadec-9-enamide
CID 20836285
N-hexyloctadec-9-enamide
CID 57210632
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide (CID 10819608) is (Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NCCCNCCCCNCCCN.
What is the InChIKey of (Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide?
The InChIKey is MLKSKAFQVXZZBV-KTKRTIGZSA-N. The full InChI is InChI=1S/C28H58N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(33)32-27-20-26-31-24-18-17-23-30-25-19-22-29/h9-10,30-31H,2-8,11-27,29H2,1H3,(H,32,33)/b10-9-.
What are the key properties of (Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide?
(Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide has a molecular weight of 466.80 g/mol, XLogP of 5.84, 27 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide is sourced from PubChem (CID 10819608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).