1-carbamimidoyl-2-[(Z)-3-[(Z)-prop-1-enyl]hex-3-en-5-ynyl]guanidine

C11H17N5 — CID 176546594

IUPAC1-carbamimidoyl-2-[(Z)-3-[(Z)-prop-1-enyl]hex-3-en-5-ynyl]guanidine
SMILES[H]/N=C(\N)N/C(N)=N/CCC(/C=C\C)=C/C#C
InChIInChI=1S/C11H17N5/c1-3-5-9(6-4-2)7-8-15-11(14)16-10(12)13/h1,4-6H,7-8H2,2H3,(H6,12,13,14,15,16)/b6-4-,9-5+
InChIKeyHYQOCBMAKBVGKB-QUNSIMLLSA-N
MW219.29 g/mol
LogP0.31
Rot. Bonds4

About 1-carbamimidoyl-2-[(Z)-3-[(Z)-prop-1-enyl]hex-3-en-5-ynyl]guanidine

1-carbamimidoyl-2-[(Z)-3-[(Z)-prop-1-enyl]hex-3-en-5-ynyl]guanidine (PubChem CID 176546594) has the molecular formula C11H17N5 and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-carbamimidoyl-2-[(Z)-3-[(Z)-prop-1-enyl]hex-3-en-5-ynyl]guanidine.

Molecular Properties

Compound Name1-carbamimidoyl-2-[(Z)-3-[(Z)-prop-1-enyl]hex-3-en-5-ynyl]guanidine
PubChem CID176546594
Molecular FormulaC11H17N5
Molecular Weight219.29 g/mol
Exact Mass219.15
IUPAC Name1-carbamimidoyl-2-[(Z)-3-[(Z)-prop-1-enyl]hex-3-en-5-ynyl]guanidine
SMILES[H]/N=C(\N)N/C(N)=N/CCC(/C=C\C)=C/C#C
InChIInChI=1S/C11H17N5/c1-3-5-9(6-4-2)7-8-15-11(14)16-10(12)13/h1,4-6H,7-8H2,2H3,(H6,12,13,14,15,16)/b6-4-,9-5+
InChIKeyHYQOCBMAKBVGKB-QUNSIMLLSA-N
XLogP0.31
TPSA100.28 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.31
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-2-[(Z)-3-[(Z)-prop-1-enyl]hex-3-en-5-ynyl]guanidine?
The IUPAC name of 1-carbamimidoyl-2-[(Z)-3-[(Z)-prop-1-enyl]hex-3-en-5-ynyl]guanidine (CID 176546594) is 1-carbamimidoyl-2-[(Z)-3-[(Z)-prop-1-enyl]hex-3-en-5-ynyl]guanidine.
What is the SMILES notation for 1-carbamimidoyl-2-[(Z)-3-[(Z)-prop-1-enyl]hex-3-en-5-ynyl]guanidine?
The canonical SMILES for 1-carbamimidoyl-2-[(Z)-3-[(Z)-prop-1-enyl]hex-3-en-5-ynyl]guanidine is [H]/N=C(\N)N/C(N)=N/CCC(/C=C\C)=C/C#C.
What is the InChIKey of 1-carbamimidoyl-2-[(Z)-3-[(Z)-prop-1-enyl]hex-3-en-5-ynyl]guanidine?
The InChIKey is HYQOCBMAKBVGKB-QUNSIMLLSA-N. The full InChI is InChI=1S/C11H17N5/c1-3-5-9(6-4-2)7-8-15-11(14)16-10(12)13/h1,4-6H,7-8H2,2H3,(H6,12,13,14,15,16)/b6-4-,9-5+.
What are the key properties of 1-carbamimidoyl-2-[(Z)-3-[(Z)-prop-1-enyl]hex-3-en-5-ynyl]guanidine?
1-carbamimidoyl-2-[(Z)-3-[(Z)-prop-1-enyl]hex-3-en-5-ynyl]guanidine has a molecular weight of 219.29 g/mol, XLogP of 0.31, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-2-[(Z)-3-[(Z)-prop-1-enyl]hex-3-en-5-ynyl]guanidine is sourced from PubChem (CID 176546594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).