1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-propan-2-ylguanidine

C13H23N5 — CID 164603185

IUPAC1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-propan-2-ylguanidine
SMILESC=C/C=C(\C=C)CC/N=C(\N)N/C(N)=N/C(C)C
InChIInChI=1S/C13H23N5/c1-5-7-11(6-2)8-9-16-12(14)18-13(15)17-10(3)4/h5-7,10H,1-2,8-9H2,3-4H3,(H5,14,15,16,17,18)/b11-7+
InChIKeyTUADZXOHYWUNAU-YRNVUSSQSA-N
MW249.36 g/mol
LogP1.30
Rot. Bonds6

About 1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-propan-2-ylguanidine

1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-propan-2-ylguanidine (PubChem CID 164603185) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-propan-2-ylguanidine
PubChem CID164603185
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC Name1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-propan-2-ylguanidine
SMILESC=C/C=C(\C=C)CC/N=C(\N)N/C(N)=N/C(C)C
InChIInChI=1S/C13H23N5/c1-5-7-11(6-2)8-9-16-12(14)18-13(15)17-10(3)4/h5-7,10H,1-2,8-9H2,3-4H3,(H5,14,15,16,17,18)/b11-7+
InChIKeyTUADZXOHYWUNAU-YRNVUSSQSA-N
XLogP1.30
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.30
H-Bond Donors ≤ 53
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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Related Compounds

2-[(2Z,4E,8Z)-5-ethenylundeca-2,4,8-trien-6-yl]guanidine
CID 139395272
2-(2-Cyclohexa-1,5-dien-1-ylethyl)-1-(diaminomethylidene)guanidine
CID 142459433
(3Z,4Z,6Z)-4-ethenyl-3-ethylideneocta-1,4,6-triene;2-ethylguanidine
CID 143157332
1-(diaminomethylidene)-2-[(3Z)-3-ethenylhexa-3,5-dienyl]guanidine
CID 144318397
1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-ethylguanidine
CID 164603199
1-carbamimidoyl-2-[(Z)-3-[(Z)-prop-1-enyl]hex-3-en-5-ynyl]guanidine
CID 176546594
1-Carbamimidoyl-2-(2-cyclopenta-1,4-dien-1-ylethyl)-1-methylguanidine
CID 157340921
1-[N'-(2-cyclopenta-1,4-dien-1-ylethyl)carbamimidoyl]-2-methylguanidine
CID 157340922
2-[N'-(2-cyclopenta-1,4-dien-1-ylethyl)carbamimidoyl]-1,1-dimethylguanidine
CID 157340926
1-[N'-(cyclopenta-1,4-dien-1-ylmethyl)carbamimidoyl]-2-methylguanidine
CID 157387941
1-(Diaminomethylidene)-2-[2-(4-methylcyclopenta-1,4-dien-1-yl)ethyl]guanidine
CID 157598772
1-(Diaminomethylidene)-2-[2-(2-methylcyclopenta-1,4-dien-1-yl)ethyl]guanidine
CID 157598773

Frequently Asked Questions

What is the IUPAC name of 1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-propan-2-ylguanidine?
The IUPAC name of 1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-propan-2-ylguanidine (CID 164603185) is 1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-propan-2-ylguanidine.
What is the SMILES notation for 1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-propan-2-ylguanidine?
The canonical SMILES for 1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-propan-2-ylguanidine is C=C/C=C(\C=C)CC/N=C(\N)N/C(N)=N/C(C)C.
What is the InChIKey of 1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-propan-2-ylguanidine?
The InChIKey is TUADZXOHYWUNAU-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H23N5/c1-5-7-11(6-2)8-9-16-12(14)18-13(15)17-10(3)4/h5-7,10H,1-2,8-9H2,3-4H3,(H5,14,15,16,17,18)/b11-7+.
What are the key properties of 1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-propan-2-ylguanidine?
1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-propan-2-ylguanidine has a molecular weight of 249.36 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-propan-2-ylguanidine is sourced from PubChem (CID 164603185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).