(Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride

C28H61Cl3N4O — CID 24905450

IUPAC(Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride
SMILESCCCCCCCCC/C=C\CCCCCCC(=O)NC(CCCN)(CCCN)CCCN.Cl.Cl.Cl
InChIInChI=1S/C28H58N4O.3ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27(33)32-28(21-17-24-29,22-18-25-30)23-19-26-31;;;/h10-11H,2-9,12-26,29-31H2,1H3,(H,32,33);3*1H/b11-10-;;;
InChIKeyDIVNQQBVOBKEDY-RVVQQURLSA-N
MW576.18 g/mol
LogP7.36
Rot. Bonds25

About (Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride

(Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride (PubChem CID 24905450) has the molecular formula C28H61Cl3N4O and a molecular weight of 576.18 g/mol. Its IUPAC name is (Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride.

Molecular Properties

Compound Name(Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride
PubChem CID24905450
Molecular FormulaC28H61Cl3N4O
Molecular Weight576.18 g/mol
Exact Mass574.39
IUPAC Name(Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride
SMILESCCCCCCCCC/C=C\CCCCCCC(=O)NC(CCCN)(CCCN)CCCN.Cl.Cl.Cl
InChIInChI=1S/C28H58N4O.3ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27(33)32-28(21-17-24-29,22-18-25-30)23-19-26-31;;;/h10-11H,2-9,12-26,29-31H2,1H3,(H,32,33);3*1H/b11-10-;;;
InChIKeyDIVNQQBVOBKEDY-RVVQQURLSA-N
XLogP7.36
TPSA107.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.18
LogP ≤ 57.36
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'}

Analyze (Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride with MolForge

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Related Compounds

(8Z,11Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadeca-8,11-dienamide
CID 24905453
N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]dodecanamide;trihydrochloride
CID 24905581
[2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate
CID 173442555
(Z)-N-(4-aminobutyl)pentadec-9-enamide
CID 171117158
N-(1-amino-3-hydroxyhexan-3-yl)dodecanamide
CID 87068240
N-[3-(aminomethyl)pentan-3-yl]octanamide
CID 63767635
bis(octadec-9-enoic acid);propane-1,3-diamine
CID 173374697
dodecan-1-amine;octadec-9-enoic acid
CID 71446756
(Z)-N-(aminomethyl)docos-13-enamide
CID 139970959
hexadecanoic acid;octadec-9-en-1-amine
CID 74935183
(Z)-octadec-9-enoic acid;tetradecan-1-amine
CID 173122543
(E)-octadec-9-enehydrazide
CID 6281873

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride?
The IUPAC name of (Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride (CID 24905450) is (Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride.
What is the SMILES notation for (Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride?
The canonical SMILES for (Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride is CCCCCCCCC/C=C\CCCCCCC(=O)NC(CCCN)(CCCN)CCCN.Cl.Cl.Cl.
What is the InChIKey of (Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride?
The InChIKey is DIVNQQBVOBKEDY-RVVQQURLSA-N. The full InChI is InChI=1S/C28H58N4O.3ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27(33)32-28(21-17-24-29,22-18-25-30)23-19-26-31;;;/h10-11H,2-9,12-26,29-31H2,1H3,(H,32,33);3*1H/b11-10-;;;.
What are the key properties of (Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride?
(Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride has a molecular weight of 576.18 g/mol, XLogP of 7.36, 25 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride is sourced from PubChem (CID 24905450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).