1-(6-methylcyclohexa-1,3-dien-1-yl)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]guanidine

C15H21N3 — CID 89098625

IUPAC1-(6-methylcyclohexa-1,3-dien-1-yl)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]guanidine
SMILESC=C/C(C)=C(C=C)/N=C(\N)NC1=CC=CCC1C
InChIInChI=1S/C15H21N3/c1-5-11(3)13(6-2)17-15(16)18-14-10-8-7-9-12(14)4/h5-8,10,12H,1-2,9H2,3-4H3,(H3,16,17,18)/b13-11+
InChIKeyWMGODPKMJDFHGD-ACCUITESSA-N
MW243.35 g/mol
LogP3.02
Rot. Bonds4

About 1-(6-methylcyclohexa-1,3-dien-1-yl)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]guanidine

1-(6-methylcyclohexa-1,3-dien-1-yl)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]guanidine (PubChem CID 89098625) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(6-methylcyclohexa-1,3-dien-1-yl)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]guanidine.

Molecular Properties

Compound Name1-(6-methylcyclohexa-1,3-dien-1-yl)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]guanidine
PubChem CID89098625
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name1-(6-methylcyclohexa-1,3-dien-1-yl)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]guanidine
SMILESC=C/C(C)=C(C=C)/N=C(\N)NC1=CC=CCC1C
InChIInChI=1S/C15H21N3/c1-5-11(3)13(6-2)17-15(16)18-14-10-8-7-9-12(14)4/h5-8,10,12H,1-2,9H2,3-4H3,(H3,16,17,18)/b13-11+
InChIKeyWMGODPKMJDFHGD-ACCUITESSA-N
XLogP3.02
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.02
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-(6-methylcyclohexa-1,3-dien-1-yl)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]guanidine?
The IUPAC name of 1-(6-methylcyclohexa-1,3-dien-1-yl)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]guanidine (CID 89098625) is 1-(6-methylcyclohexa-1,3-dien-1-yl)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]guanidine.
What is the SMILES notation for 1-(6-methylcyclohexa-1,3-dien-1-yl)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]guanidine?
The canonical SMILES for 1-(6-methylcyclohexa-1,3-dien-1-yl)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]guanidine is C=C/C(C)=C(C=C)/N=C(\N)NC1=CC=CCC1C.
What is the InChIKey of 1-(6-methylcyclohexa-1,3-dien-1-yl)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]guanidine?
The InChIKey is WMGODPKMJDFHGD-ACCUITESSA-N. The full InChI is InChI=1S/C15H21N3/c1-5-11(3)13(6-2)17-15(16)18-14-10-8-7-9-12(14)4/h5-8,10,12H,1-2,9H2,3-4H3,(H3,16,17,18)/b13-11+.
What are the key properties of 1-(6-methylcyclohexa-1,3-dien-1-yl)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]guanidine?
1-(6-methylcyclohexa-1,3-dien-1-yl)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]guanidine has a molecular weight of 243.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylcyclohexa-1,3-dien-1-yl)-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]guanidine is sourced from PubChem (CID 89098625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).