1,2-dimethyl-3-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]guanidine

C11H21N3 — CID 166812847

IUPAC1,2-dimethyl-3-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]guanidine
SMILESCC/C(C)=C\C=C(/C)N/C(=N/C)NC
InChIInChI=1S/C11H21N3/c1-6-9(2)7-8-10(3)14-11(12-4)13-5/h7-8H,6H2,1-5H3,(H2,12,13,14)/b9-7-,10-8+
InChIKeyHBHFLRYMLKMMTN-FKJILZIQSA-N
MW195.31 g/mol
LogP2.04
Rot. Bonds3

About 1,2-dimethyl-3-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]guanidine

1,2-dimethyl-3-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]guanidine (PubChem CID 166812847) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]guanidine
PubChem CID166812847
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name1,2-dimethyl-3-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]guanidine
SMILESCC/C(C)=C\C=C(/C)N/C(=N/C)NC
InChIInChI=1S/C11H21N3/c1-6-9(2)7-8-10(3)14-11(12-4)13-5/h7-8H,6H2,1-5H3,(H2,12,13,14)/b9-7-,10-8+
InChIKeyHBHFLRYMLKMMTN-FKJILZIQSA-N
XLogP2.04
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.04
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 1,2-dimethyl-3-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]guanidine (CID 166812847) is 1,2-dimethyl-3-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]guanidine is CC/C(C)=C\C=C(/C)N/C(=N/C)NC.
What is the InChIKey of 1,2-dimethyl-3-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]guanidine?
The InChIKey is HBHFLRYMLKMMTN-FKJILZIQSA-N. The full InChI is InChI=1S/C11H21N3/c1-6-9(2)7-8-10(3)14-11(12-4)13-5/h7-8H,6H2,1-5H3,(H2,12,13,14)/b9-7-,10-8+.
What are the key properties of 1,2-dimethyl-3-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]guanidine?
1,2-dimethyl-3-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]guanidine has a molecular weight of 195.31 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]guanidine is sourced from PubChem (CID 166812847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).