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

C12H21N5 — CID 164603199

IUPAC1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-ethylguanidine
SMILESC=C/C=C(\C=C)CC/N=C(\N)N/C(N)=N/CC
InChIInChI=1S/C12H21N5/c1-4-7-10(5-2)8-9-16-12(14)17-11(13)15-6-3/h4-5,7H,1-2,6,8-9H2,3H3,(H5,13,14,15,16,17)/b10-7+
InChIKeyQPMCMUHSHCOTAK-JXMROGBWSA-N
MW235.33 g/mol
LogP0.91
Rot. Bonds6

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

1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-ethylguanidine (PubChem CID 164603199) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-ethylguanidine.

Molecular Properties

Compound Name1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-ethylguanidine
PubChem CID164603199
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Name1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-ethylguanidine
SMILESC=C/C=C(\C=C)CC/N=C(\N)N/C(N)=N/CC
InChIInChI=1S/C12H21N5/c1-4-7-10(5-2)8-9-16-12(14)17-11(13)15-6-3/h4-5,7H,1-2,6,8-9H2,3H3,(H5,13,14,15,16,17)/b10-7+
InChIKeyQPMCMUHSHCOTAK-JXMROGBWSA-N
XLogP0.91
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.91
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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Frequently Asked Questions

What is the IUPAC name of 1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-ethylguanidine?
The IUPAC name of 1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-ethylguanidine (CID 164603199) is 1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-ethylguanidine.
What is the SMILES notation for 1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-ethylguanidine?
The canonical SMILES for 1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-ethylguanidine is C=C/C=C(\C=C)CC/N=C(\N)N/C(N)=N/CC.
What is the InChIKey of 1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-ethylguanidine?
The InChIKey is QPMCMUHSHCOTAK-JXMROGBWSA-N. The full InChI is InChI=1S/C12H21N5/c1-4-7-10(5-2)8-9-16-12(14)17-11(13)15-6-3/h4-5,7H,1-2,6,8-9H2,3H3,(H5,13,14,15,16,17)/b10-7+.
What are the key properties of 1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-ethylguanidine?
1-[N'-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamimidoyl]-2-ethylguanidine has a molecular weight of 235.33 g/mol, XLogP of 0.91, 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-ethylguanidine is sourced from PubChem (CID 164603199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).