N'-[(3E)-5-aminopenta-1,3-dien-3-yl]methanimidamide;ethane;(3E,5E)-4-ethenylhepta-1,3,5-triene

C17H29N3 — CID 143072522

IUPACN'-[(3E)-5-aminopenta-1,3-dien-3-yl]methanimidamide;ethane;(3E,5E)-4-ethenylhepta-1,3,5-triene
SMILESC=C/C=C(C=C)/C=C/C.C=CC(=C\CN)/N=C/N.CC
InChIInChI=1S/C9H12.C6H11N3.C2H6/c1-4-7-9(6-3)8-5-2;1-2-6(3-4-7)9-5-8;1-2/h4-8H,1,3H2,2H3;2-3,5H,1,4,7H2,(H2,8,9);1-2H3/b8-5+,9-7+;6-3+;
InChIKeyNXNUUYUWBRVZJG-DHZCMHCOSA-N
MW275.44 g/mol
LogP3.89
Rot. Bonds6

About N'-[(3E)-5-aminopenta-1,3-dien-3-yl]methanimidamide;ethane;(3E,5E)-4-ethenylhepta-1,3,5-triene

N'-[(3E)-5-aminopenta-1,3-dien-3-yl]methanimidamide;ethane;(3E,5E)-4-ethenylhepta-1,3,5-triene (PubChem CID 143072522) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is N'-[(3E)-5-aminopenta-1,3-dien-3-yl]methanimidamide;ethane;(3E,5E)-4-ethenylhepta-1,3,5-triene.

Molecular Properties

Compound NameN'-[(3E)-5-aminopenta-1,3-dien-3-yl]methanimidamide;ethane;(3E,5E)-4-ethenylhepta-1,3,5-triene
PubChem CID143072522
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC NameN'-[(3E)-5-aminopenta-1,3-dien-3-yl]methanimidamide;ethane;(3E,5E)-4-ethenylhepta-1,3,5-triene
SMILESC=C/C=C(C=C)/C=C/C.C=CC(=C\CN)/N=C/N.CC
InChIInChI=1S/C9H12.C6H11N3.C2H6/c1-4-7-9(6-3)8-5-2;1-2-6(3-4-7)9-5-8;1-2/h4-8H,1,3H2,2H3;2-3,5H,1,4,7H2,(H2,8,9);1-2H3/b8-5+,9-7+;6-3+;
InChIKeyNXNUUYUWBRVZJG-DHZCMHCOSA-N
XLogP3.89
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3E)-5-aminopenta-1,3-dien-3-yl]methanimidamide;ethane;(3E,5E)-4-ethenylhepta-1,3,5-triene?
The IUPAC name of N'-[(3E)-5-aminopenta-1,3-dien-3-yl]methanimidamide;ethane;(3E,5E)-4-ethenylhepta-1,3,5-triene (CID 143072522) is N'-[(3E)-5-aminopenta-1,3-dien-3-yl]methanimidamide;ethane;(3E,5E)-4-ethenylhepta-1,3,5-triene.
What is the SMILES notation for N'-[(3E)-5-aminopenta-1,3-dien-3-yl]methanimidamide;ethane;(3E,5E)-4-ethenylhepta-1,3,5-triene?
The canonical SMILES for N'-[(3E)-5-aminopenta-1,3-dien-3-yl]methanimidamide;ethane;(3E,5E)-4-ethenylhepta-1,3,5-triene is C=C/C=C(C=C)/C=C/C.C=CC(=C\CN)/N=C/N.CC.
What is the InChIKey of N'-[(3E)-5-aminopenta-1,3-dien-3-yl]methanimidamide;ethane;(3E,5E)-4-ethenylhepta-1,3,5-triene?
The InChIKey is NXNUUYUWBRVZJG-DHZCMHCOSA-N. The full InChI is InChI=1S/C9H12.C6H11N3.C2H6/c1-4-7-9(6-3)8-5-2;1-2-6(3-4-7)9-5-8;1-2/h4-8H,1,3H2,2H3;2-3,5H,1,4,7H2,(H2,8,9);1-2H3/b8-5+,9-7+;6-3+;.
What are the key properties of N'-[(3E)-5-aminopenta-1,3-dien-3-yl]methanimidamide;ethane;(3E,5E)-4-ethenylhepta-1,3,5-triene?
N'-[(3E)-5-aminopenta-1,3-dien-3-yl]methanimidamide;ethane;(3E,5E)-4-ethenylhepta-1,3,5-triene has a molecular weight of 275.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E)-5-aminopenta-1,3-dien-3-yl]methanimidamide;ethane;(3E,5E)-4-ethenylhepta-1,3,5-triene is sourced from PubChem (CID 143072522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).