(3E,5E)-5-[2-[(3E,5E)-5-aminoocta-1,3,5,7-tetraen-4-yl]diaziridin-1-yl]hepta-1,3,5-trien-4-ol

C16H21N3O — CID 155061302

IUPAC(3E,5E)-5-[2-[(3E,5E)-5-aminoocta-1,3,5,7-tetraen-4-yl]diaziridin-1-yl]hepta-1,3,5-trien-4-ol
SMILESC=C/C=C(N)\C(=C/C=C)N1CN1C(=C/C)/C(O)=C\C=C
InChIInChI=1S/C16H21N3O/c1-5-9-13(17)15(10-6-2)19-12-18(19)14(8-4)16(20)11-7-3/h5-11,20H,1-3,12,17H2,4H3/b13-9+,14-8+,15-10+,16-11+
InChIKeyAFFVSWPWGLKNEV-RYYOWAPQSA-N
MW271.36 g/mol
LogP3.11
Rot. Bonds7

About (3E,5E)-5-[2-[(3E,5E)-5-aminoocta-1,3,5,7-tetraen-4-yl]diaziridin-1-yl]hepta-1,3,5-trien-4-ol

(3E,5E)-5-[2-[(3E,5E)-5-aminoocta-1,3,5,7-tetraen-4-yl]diaziridin-1-yl]hepta-1,3,5-trien-4-ol (PubChem CID 155061302) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (3E,5E)-5-[2-[(3E,5E)-5-aminoocta-1,3,5,7-tetraen-4-yl]diaziridin-1-yl]hepta-1,3,5-trien-4-ol.

Molecular Properties

Compound Name(3E,5E)-5-[2-[(3E,5E)-5-aminoocta-1,3,5,7-tetraen-4-yl]diaziridin-1-yl]hepta-1,3,5-trien-4-ol
PubChem CID155061302
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(3E,5E)-5-[2-[(3E,5E)-5-aminoocta-1,3,5,7-tetraen-4-yl]diaziridin-1-yl]hepta-1,3,5-trien-4-ol
SMILESC=C/C=C(N)\C(=C/C=C)N1CN1C(=C/C)/C(O)=C\C=C
InChIInChI=1S/C16H21N3O/c1-5-9-13(17)15(10-6-2)19-12-18(19)14(8-4)16(20)11-7-3/h5-11,20H,1-3,12,17H2,4H3/b13-9+,14-8+,15-10+,16-11+
InChIKeyAFFVSWPWGLKNEV-RYYOWAPQSA-N
XLogP3.11
TPSA52.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,5E)-5-[2-[(3E,5E)-5-aminoocta-1,3,5,7-tetraen-4-yl]diaziridin-1-yl]hepta-1,3,5-trien-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[2-[(3E,5E)-5-aminoocta-1,3,5,7-tetraen-4-yl]diaziridin-1-yl]hepta-1,3,5-trien-4-ol?
The IUPAC name of (3E,5E)-5-[2-[(3E,5E)-5-aminoocta-1,3,5,7-tetraen-4-yl]diaziridin-1-yl]hepta-1,3,5-trien-4-ol (CID 155061302) is (3E,5E)-5-[2-[(3E,5E)-5-aminoocta-1,3,5,7-tetraen-4-yl]diaziridin-1-yl]hepta-1,3,5-trien-4-ol.
What is the SMILES notation for (3E,5E)-5-[2-[(3E,5E)-5-aminoocta-1,3,5,7-tetraen-4-yl]diaziridin-1-yl]hepta-1,3,5-trien-4-ol?
The canonical SMILES for (3E,5E)-5-[2-[(3E,5E)-5-aminoocta-1,3,5,7-tetraen-4-yl]diaziridin-1-yl]hepta-1,3,5-trien-4-ol is C=C/C=C(N)\C(=C/C=C)N1CN1C(=C/C)/C(O)=C\C=C.
What is the InChIKey of (3E,5E)-5-[2-[(3E,5E)-5-aminoocta-1,3,5,7-tetraen-4-yl]diaziridin-1-yl]hepta-1,3,5-trien-4-ol?
The InChIKey is AFFVSWPWGLKNEV-RYYOWAPQSA-N. The full InChI is InChI=1S/C16H21N3O/c1-5-9-13(17)15(10-6-2)19-12-18(19)14(8-4)16(20)11-7-3/h5-11,20H,1-3,12,17H2,4H3/b13-9+,14-8+,15-10+,16-11+.
What are the key properties of (3E,5E)-5-[2-[(3E,5E)-5-aminoocta-1,3,5,7-tetraen-4-yl]diaziridin-1-yl]hepta-1,3,5-trien-4-ol?
(3E,5E)-5-[2-[(3E,5E)-5-aminoocta-1,3,5,7-tetraen-4-yl]diaziridin-1-yl]hepta-1,3,5-trien-4-ol has a molecular weight of 271.36 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-[2-[(3E,5E)-5-aminoocta-1,3,5,7-tetraen-4-yl]diaziridin-1-yl]hepta-1,3,5-trien-4-ol is sourced from PubChem (CID 155061302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).