2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]guanidine

C9H13N3 — CID 134502115

IUPAC2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]guanidine
SMILESC=C/C=C\C(=C/C=C)N=C(N)N
InChIInChI=1S/C9H13N3/c1-3-5-7-8(6-4-2)12-9(10)11/h3-7H,1-2H2,(H4,10,11,12)/b7-5-,8-6+
InChIKeyLZJWOHORMKGYMW-CGXWXWIYSA-N
MW163.22 g/mol
LogP1.07
Rot. Bonds4

About 2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]guanidine

2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]guanidine (PubChem CID 134502115) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]guanidine.

Molecular Properties

Compound Name2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]guanidine
PubChem CID134502115
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]guanidine
SMILESC=C/C=C\C(=C/C=C)N=C(N)N
InChIInChI=1S/C9H13N3/c1-3-5-7-8(6-4-2)12-9(10)11/h3-7H,1-2H2,(H4,10,11,12)/b7-5-,8-6+
InChIKeyLZJWOHORMKGYMW-CGXWXWIYSA-N
XLogP1.07
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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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Related Compounds

2-[(2E)-penta-2,4-dien-2-yl]guanidine
CID 58082055
(2Z,4Z)-2-amino-N'-prop-1-en-2-ylhepta-2,4,6-trienimidamide
CID 88572089
2-[(2E,4Z)-hexa-2,4-dien-3-yl]guanidine
CID 89171592
2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine
CID 118926536
N'-[(3Z)-penta-1,3-dien-2-yl]ethanimidamide
CID 124033430
N'-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]methanediimine
CID 130418980
1-Cyano-2-(cyclooctatetraenyl)guanidine
CID 134388078
N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide
CID 134470712
2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]guanidine
CID 134524774
2-[(2Z,4E,6E)-nona-2,4,6-trien-4-yl]guanidine
CID 141790398
ethane;N'-[(2Z)-penta-2,4-dien-2-yl]methanimidamide
CID 141884363
N'-[(3Z)-penta-1,3-dien-3-yl]methanimidamide
CID 143380127

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]guanidine?
The IUPAC name of 2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]guanidine (CID 134502115) is 2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]guanidine.
What is the SMILES notation for 2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]guanidine?
The canonical SMILES for 2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]guanidine is C=C/C=C\C(=C/C=C)N=C(N)N.
What is the InChIKey of 2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]guanidine?
The InChIKey is LZJWOHORMKGYMW-CGXWXWIYSA-N. The full InChI is InChI=1S/C9H13N3/c1-3-5-7-8(6-4-2)12-9(10)11/h3-7H,1-2H2,(H4,10,11,12)/b7-5-,8-6+.
What are the key properties of 2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]guanidine?
2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]guanidine has a molecular weight of 163.22 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]guanidine is sourced from PubChem (CID 134502115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).