1-[(3Z)-3-methylhepta-3,5-dien-2-ylidene]guanidine

C9H15N3 — CID 123634847

IUPAC1-[(3Z)-3-methylhepta-3,5-dien-2-ylidene]guanidine
SMILES[H]/N=C(\N)N=C(C)/C(C)=C\C=CC
InChIInChI=1S/C9H15N3/c1-4-5-6-7(2)8(3)12-9(10)11/h4-6H,1-3H3,(H3,10,11)/b5-4?,7-6-,12-8?
InChIKeyRTJNIHIGCZLVCO-YTRDMVMDSA-N
MW165.24 g/mol
LogP1.86
Rot. Bonds2

About 1-[(3Z)-3-methylhepta-3,5-dien-2-ylidene]guanidine

1-[(3Z)-3-methylhepta-3,5-dien-2-ylidene]guanidine (PubChem CID 123634847) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-[(3Z)-3-methylhepta-3,5-dien-2-ylidene]guanidine.

Molecular Properties

Compound Name1-[(3Z)-3-methylhepta-3,5-dien-2-ylidene]guanidine
PubChem CID123634847
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name1-[(3Z)-3-methylhepta-3,5-dien-2-ylidene]guanidine
SMILES[H]/N=C(\N)N=C(C)/C(C)=C\C=CC
InChIInChI=1S/C9H15N3/c1-4-5-6-7(2)8(3)12-9(10)11/h4-6H,1-3H3,(H3,10,11)/b5-4?,7-6-,12-8?
InChIKeyRTJNIHIGCZLVCO-YTRDMVMDSA-N
XLogP1.86
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.86
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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Related Compounds

Quinoline-2,3-diimine
CID 53957013
Iminobenzazepine
CID 129797699
(3Z,5Z)-3-methylhepta-3,5-dien-2-imine
CID 89258850
N-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethanimidamide
CID 89952669
(3Z,5Z)-3,4-dimethylhepta-3,5-dien-2-imine
CID 89961066
(6-Methyl-5-methylidene-2-pyridinylidene)azanium
CID 90829837
(3E)-3-methylhepta-3,5-dien-2-imine
CID 91108838
3H-quinolin-2-imine
CID 101216919
N-[(E)-3-methylpent-3-en-2-ylidene]ethanimidamide
CID 117662528
N-[(Z)-3-methylpent-3-en-2-ylidene]methanimidamide
CID 117804999
N-[(2E,4Z)-1-amino-2-methylhepta-2,4,6-trienylidene]cyclopenta-1,2,4-triene-1-carboximidamide
CID 118641902
N-[(E)-hex-3-en-2-ylidene]ethanimidamide
CID 122691937

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-methylhepta-3,5-dien-2-ylidene]guanidine?
The IUPAC name of 1-[(3Z)-3-methylhepta-3,5-dien-2-ylidene]guanidine (CID 123634847) is 1-[(3Z)-3-methylhepta-3,5-dien-2-ylidene]guanidine.
What is the SMILES notation for 1-[(3Z)-3-methylhepta-3,5-dien-2-ylidene]guanidine?
The canonical SMILES for 1-[(3Z)-3-methylhepta-3,5-dien-2-ylidene]guanidine is [H]/N=C(\N)N=C(C)/C(C)=C\C=CC.
What is the InChIKey of 1-[(3Z)-3-methylhepta-3,5-dien-2-ylidene]guanidine?
The InChIKey is RTJNIHIGCZLVCO-YTRDMVMDSA-N. The full InChI is InChI=1S/C9H15N3/c1-4-5-6-7(2)8(3)12-9(10)11/h4-6H,1-3H3,(H3,10,11)/b5-4?,7-6-,12-8?.
What are the key properties of 1-[(3Z)-3-methylhepta-3,5-dien-2-ylidene]guanidine?
1-[(3Z)-3-methylhepta-3,5-dien-2-ylidene]guanidine has a molecular weight of 165.24 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3-methylhepta-3,5-dien-2-ylidene]guanidine is sourced from PubChem (CID 123634847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).