1-methyl-1-[(3E,5Z)-octa-1,3,5-trien-3-yl]guanidine

C10H17N3 — CID 89328680

IUPAC1-methyl-1-[(3E,5Z)-octa-1,3,5-trien-3-yl]guanidine
SMILES[H]/N=C(\N)N(C)/C(C=C)=C/C=C\CC
InChIInChI=1S/C10H17N3/c1-4-6-7-8-9(5-2)13(3)10(11)12/h5-8H,2,4H2,1,3H3,(H3,11,12)/b7-6-,9-8+
InChIKeyFOWOBIUJQZSEQK-NMMTYZSQSA-N
MW179.27 g/mol
LogP1.85
Rot. Bonds4

About 1-methyl-1-[(3E,5Z)-octa-1,3,5-trien-3-yl]guanidine

1-methyl-1-[(3E,5Z)-octa-1,3,5-trien-3-yl]guanidine (PubChem CID 89328680) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 1-methyl-1-[(3E,5Z)-octa-1,3,5-trien-3-yl]guanidine.

Molecular Properties

Compound Name1-methyl-1-[(3E,5Z)-octa-1,3,5-trien-3-yl]guanidine
PubChem CID89328680
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name1-methyl-1-[(3E,5Z)-octa-1,3,5-trien-3-yl]guanidine
SMILES[H]/N=C(\N)N(C)/C(C=C)=C/C=C\CC
InChIInChI=1S/C10H17N3/c1-4-6-7-8-9(5-2)13(3)10(11)12/h5-8H,2,4H2,1,3H3,(H3,11,12)/b7-6-,9-8+
InChIKeyFOWOBIUJQZSEQK-NMMTYZSQSA-N
XLogP1.85
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(3E,5Z)-octa-1,3,5-trien-3-yl]guanidine?
The IUPAC name of 1-methyl-1-[(3E,5Z)-octa-1,3,5-trien-3-yl]guanidine (CID 89328680) is 1-methyl-1-[(3E,5Z)-octa-1,3,5-trien-3-yl]guanidine.
What is the SMILES notation for 1-methyl-1-[(3E,5Z)-octa-1,3,5-trien-3-yl]guanidine?
The canonical SMILES for 1-methyl-1-[(3E,5Z)-octa-1,3,5-trien-3-yl]guanidine is [H]/N=C(\N)N(C)/C(C=C)=C/C=C\CC.
What is the InChIKey of 1-methyl-1-[(3E,5Z)-octa-1,3,5-trien-3-yl]guanidine?
The InChIKey is FOWOBIUJQZSEQK-NMMTYZSQSA-N. The full InChI is InChI=1S/C10H17N3/c1-4-6-7-8-9(5-2)13(3)10(11)12/h5-8H,2,4H2,1,3H3,(H3,11,12)/b7-6-,9-8+.
What are the key properties of 1-methyl-1-[(3E,5Z)-octa-1,3,5-trien-3-yl]guanidine?
1-methyl-1-[(3E,5Z)-octa-1,3,5-trien-3-yl]guanidine has a molecular weight of 179.27 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(3E,5Z)-octa-1,3,5-trien-3-yl]guanidine is sourced from PubChem (CID 89328680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).