3-[(3Z,5E)-3-amino-6-(dibutylamino)hexa-1,3,5-trien-2-yl]oxypropane-1,2-diol

C17H32N2O3 — CID 89394882

IUPAC3-[(3Z,5E)-3-amino-6-(dibutylamino)hexa-1,3,5-trien-2-yl]oxypropane-1,2-diol
SMILESC=C(OCC(O)CO)/C(N)=C/C=C/N(CCCC)CCCC
InChIInChI=1S/C17H32N2O3/c1-4-6-10-19(11-7-5-2)12-8-9-17(18)15(3)22-14-16(21)13-20/h8-9,12,16,20-21H,3-7,10-11,13-14,18H2,1-2H3/b12-8+,17-9-
InChIKeyPDCLZPHEYQQKCR-PFYYBVRVSA-N
MW312.45 g/mol
LogP2.13
Rot. Bonds13

About 3-[(3Z,5E)-3-amino-6-(dibutylamino)hexa-1,3,5-trien-2-yl]oxypropane-1,2-diol

3-[(3Z,5E)-3-amino-6-(dibutylamino)hexa-1,3,5-trien-2-yl]oxypropane-1,2-diol (PubChem CID 89394882) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is 3-[(3Z,5E)-3-amino-6-(dibutylamino)hexa-1,3,5-trien-2-yl]oxypropane-1,2-diol.

Molecular Properties

Compound Name3-[(3Z,5E)-3-amino-6-(dibutylamino)hexa-1,3,5-trien-2-yl]oxypropane-1,2-diol
PubChem CID89394882
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Name3-[(3Z,5E)-3-amino-6-(dibutylamino)hexa-1,3,5-trien-2-yl]oxypropane-1,2-diol
SMILESC=C(OCC(O)CO)/C(N)=C/C=C/N(CCCC)CCCC
InChIInChI=1S/C17H32N2O3/c1-4-6-10-19(11-7-5-2)12-8-9-17(18)15(3)22-14-16(21)13-20/h8-9,12,16,20-21H,3-7,10-11,13-14,18H2,1-2H3/b12-8+,17-9-
InChIKeyPDCLZPHEYQQKCR-PFYYBVRVSA-N
XLogP2.13
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[(3Z,5E)-3-amino-6-(dibutylamino)hexa-1,3,5-trien-2-yl]oxypropane-1,2-diol with MolForge

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Related Compounds

3-pent-1-en-2-yloxypropane-1,2-diol
CID 87089728
2,3-dihydroxypropyl 2-methylideneoctanoate
CID 88502846
2,3-dihydroxypropyl decanoate;prop-1-ene
CID 155355395
2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene
CID 158413236
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl 2-hexadecylicosanoate
CID 175104838
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
2,3-dihydroxypropyl 2-octylpentatriacontanoate
CID 174634384
ethane;3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxypropane-1,2-diol
CID 144746552

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,5E)-3-amino-6-(dibutylamino)hexa-1,3,5-trien-2-yl]oxypropane-1,2-diol?
The IUPAC name of 3-[(3Z,5E)-3-amino-6-(dibutylamino)hexa-1,3,5-trien-2-yl]oxypropane-1,2-diol (CID 89394882) is 3-[(3Z,5E)-3-amino-6-(dibutylamino)hexa-1,3,5-trien-2-yl]oxypropane-1,2-diol.
What is the SMILES notation for 3-[(3Z,5E)-3-amino-6-(dibutylamino)hexa-1,3,5-trien-2-yl]oxypropane-1,2-diol?
The canonical SMILES for 3-[(3Z,5E)-3-amino-6-(dibutylamino)hexa-1,3,5-trien-2-yl]oxypropane-1,2-diol is C=C(OCC(O)CO)/C(N)=C/C=C/N(CCCC)CCCC.
What is the InChIKey of 3-[(3Z,5E)-3-amino-6-(dibutylamino)hexa-1,3,5-trien-2-yl]oxypropane-1,2-diol?
The InChIKey is PDCLZPHEYQQKCR-PFYYBVRVSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-4-6-10-19(11-7-5-2)12-8-9-17(18)15(3)22-14-16(21)13-20/h8-9,12,16,20-21H,3-7,10-11,13-14,18H2,1-2H3/b12-8+,17-9-.
What are the key properties of 3-[(3Z,5E)-3-amino-6-(dibutylamino)hexa-1,3,5-trien-2-yl]oxypropane-1,2-diol?
3-[(3Z,5E)-3-amino-6-(dibutylamino)hexa-1,3,5-trien-2-yl]oxypropane-1,2-diol has a molecular weight of 312.45 g/mol, XLogP of 2.13, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,5E)-3-amino-6-(dibutylamino)hexa-1,3,5-trien-2-yl]oxypropane-1,2-diol is sourced from PubChem (CID 89394882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).