1-[(1Z,3E)-4-[carbamimidoyl(methyl)amino]penta-1,3-dienyl]-1-[(2E)-penta-2,4-dien-2-yl]guanidine

C13H22N6 — CID 88552805

IUPAC1-[(1Z,3E)-4-[carbamimidoyl(methyl)amino]penta-1,3-dienyl]-1-[(2E)-penta-2,4-dien-2-yl]guanidine
SMILES[H]/N=C(\N)N(C)/C(C)=C/C=C\N(/C(C)=C/C=C)/C(N)=N/[H]
InChIInChI=1S/C13H22N6/c1-5-7-11(3)19(13(16)17)9-6-8-10(2)18(4)12(14)15/h5-9H,1H2,2-4H3,(H3,14,15)(H3,16,17)/b9-6-,10-8+,11-7+
InChIKeyOAIUYRRNZMKSIO-WJJYJVEFSA-N
MW262.36 g/mol
LogP1.51
Rot. Bonds5

About 1-[(1Z,3E)-4-[carbamimidoyl(methyl)amino]penta-1,3-dienyl]-1-[(2E)-penta-2,4-dien-2-yl]guanidine

1-[(1Z,3E)-4-[carbamimidoyl(methyl)amino]penta-1,3-dienyl]-1-[(2E)-penta-2,4-dien-2-yl]guanidine (PubChem CID 88552805) has the molecular formula C13H22N6 and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-[(1Z,3E)-4-[carbamimidoyl(methyl)amino]penta-1,3-dienyl]-1-[(2E)-penta-2,4-dien-2-yl]guanidine.

Molecular Properties

Compound Name1-[(1Z,3E)-4-[carbamimidoyl(methyl)amino]penta-1,3-dienyl]-1-[(2E)-penta-2,4-dien-2-yl]guanidine
PubChem CID88552805
Molecular FormulaC13H22N6
Molecular Weight262.36 g/mol
Exact Mass262.19
IUPAC Name1-[(1Z,3E)-4-[carbamimidoyl(methyl)amino]penta-1,3-dienyl]-1-[(2E)-penta-2,4-dien-2-yl]guanidine
SMILES[H]/N=C(\N)N(C)/C(C)=C/C=C\N(/C(C)=C/C=C)/C(N)=N/[H]
InChIInChI=1S/C13H22N6/c1-5-7-11(3)19(13(16)17)9-6-8-10(2)18(4)12(14)15/h5-9H,1H2,2-4H3,(H3,14,15)(H3,16,17)/b9-6-,10-8+,11-7+
InChIKeyOAIUYRRNZMKSIO-WJJYJVEFSA-N
XLogP1.51
TPSA106.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.51
H-Bond Donors ≤ 54
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 1-[(1Z,3E)-4-[carbamimidoyl(methyl)amino]penta-1,3-dienyl]-1-[(2E)-penta-2,4-dien-2-yl]guanidine?
The IUPAC name of 1-[(1Z,3E)-4-[carbamimidoyl(methyl)amino]penta-1,3-dienyl]-1-[(2E)-penta-2,4-dien-2-yl]guanidine (CID 88552805) is 1-[(1Z,3E)-4-[carbamimidoyl(methyl)amino]penta-1,3-dienyl]-1-[(2E)-penta-2,4-dien-2-yl]guanidine.
What is the SMILES notation for 1-[(1Z,3E)-4-[carbamimidoyl(methyl)amino]penta-1,3-dienyl]-1-[(2E)-penta-2,4-dien-2-yl]guanidine?
The canonical SMILES for 1-[(1Z,3E)-4-[carbamimidoyl(methyl)amino]penta-1,3-dienyl]-1-[(2E)-penta-2,4-dien-2-yl]guanidine is [H]/N=C(\N)N(C)/C(C)=C/C=C\N(/C(C)=C/C=C)/C(N)=N/[H].
What is the InChIKey of 1-[(1Z,3E)-4-[carbamimidoyl(methyl)amino]penta-1,3-dienyl]-1-[(2E)-penta-2,4-dien-2-yl]guanidine?
The InChIKey is OAIUYRRNZMKSIO-WJJYJVEFSA-N. The full InChI is InChI=1S/C13H22N6/c1-5-7-11(3)19(13(16)17)9-6-8-10(2)18(4)12(14)15/h5-9H,1H2,2-4H3,(H3,14,15)(H3,16,17)/b9-6-,10-8+,11-7+.
What are the key properties of 1-[(1Z,3E)-4-[carbamimidoyl(methyl)amino]penta-1,3-dienyl]-1-[(2E)-penta-2,4-dien-2-yl]guanidine?
1-[(1Z,3E)-4-[carbamimidoyl(methyl)amino]penta-1,3-dienyl]-1-[(2E)-penta-2,4-dien-2-yl]guanidine has a molecular weight of 262.36 g/mol, XLogP of 1.51, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z,3E)-4-[carbamimidoyl(methyl)amino]penta-1,3-dienyl]-1-[(2E)-penta-2,4-dien-2-yl]guanidine is sourced from PubChem (CID 88552805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).