1-(diaminomethylidene)-2-[3,6-di(ethylidene)cyclohexa-1,4-dien-1-yl]guanidine

C12H17N5 — CID 175234712

IUPAC1-(diaminomethylidene)-2-[3,6-di(ethylidene)cyclohexa-1,4-dien-1-yl]guanidine
SMILESCC=c1ccc(=CC)c(/N=C(\N)N=C(N)N)c1
InChIInChI=1S/C12H17N5/c1-3-8-5-6-9(4-2)10(7-8)16-12(15)17-11(13)14/h3-7H,1-2H3,(H6,13,14,15,16,17)
InChIKeyVIGXNPLJMPTJDK-UHFFFAOYSA-N
MW231.30 g/mol
LogP-0.49
Rot. Bonds1

About 1-(diaminomethylidene)-2-[3,6-di(ethylidene)cyclohexa-1,4-dien-1-yl]guanidine

1-(diaminomethylidene)-2-[3,6-di(ethylidene)cyclohexa-1,4-dien-1-yl]guanidine (PubChem CID 175234712) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[3,6-di(ethylidene)cyclohexa-1,4-dien-1-yl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[3,6-di(ethylidene)cyclohexa-1,4-dien-1-yl]guanidine
PubChem CID175234712
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name1-(diaminomethylidene)-2-[3,6-di(ethylidene)cyclohexa-1,4-dien-1-yl]guanidine
SMILESCC=c1ccc(=CC)c(/N=C(\N)N=C(N)N)c1
InChIInChI=1S/C12H17N5/c1-3-8-5-6-9(4-2)10(7-8)16-12(15)17-11(13)14/h3-7H,1-2H3,(H6,13,14,15,16,17)
InChIKeyVIGXNPLJMPTJDK-UHFFFAOYSA-N
XLogP-0.49
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(Diaminomethylidene)-2-(3-methylbenzene-4-id-1-yl)guanidine;yttrium
CID 59107797
N'-[(2E,4Z)-3-ethenylhepta-2,4-dien-2-yl]methanimidamide
CID 88262945
2-[(3Z)-4-ethyl-2-methylhexa-3,5-dien-3-yl]guanidine
CID 89149541
2-[(Z)-3-ethenylhex-2-en-2-yl]guanidine
CID 89938679
2-[(3Z)-4-methylhexa-3,5-dien-3-yl]guanidine
CID 89938703
2-(4-Ethenylhexa-3,5-dien-3-yl)guanidine
CID 117884210
2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]guanidine
CID 118926536
2-(3-Methylidenecyclohexa-1,5-dien-1-yl)guanidine
CID 123179193
2-(4-Methylcyclohexa-1,5-dien-1-yl)guanidine
CID 123347365
5-(4-Ethylidene-2,3-dimethylhepta-2,5-dienylidene)-6-methylidenepyrimidine-2,4-diamine
CID 123864881
N-methylidene-N'-(3-methylocta-1,3,5-trien-2-yl)methanimidamide
CID 123986247
(5Z,6E)-5,6-di(ethylidene)pyridin-2-amine
CID 130466666

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[3,6-di(ethylidene)cyclohexa-1,4-dien-1-yl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[3,6-di(ethylidene)cyclohexa-1,4-dien-1-yl]guanidine (CID 175234712) is 1-(diaminomethylidene)-2-[3,6-di(ethylidene)cyclohexa-1,4-dien-1-yl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[3,6-di(ethylidene)cyclohexa-1,4-dien-1-yl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[3,6-di(ethylidene)cyclohexa-1,4-dien-1-yl]guanidine is CC=c1ccc(=CC)c(/N=C(\N)N=C(N)N)c1.
What is the InChIKey of 1-(diaminomethylidene)-2-[3,6-di(ethylidene)cyclohexa-1,4-dien-1-yl]guanidine?
The InChIKey is VIGXNPLJMPTJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-3-8-5-6-9(4-2)10(7-8)16-12(15)17-11(13)14/h3-7H,1-2H3,(H6,13,14,15,16,17).
What are the key properties of 1-(diaminomethylidene)-2-[3,6-di(ethylidene)cyclohexa-1,4-dien-1-yl]guanidine?
1-(diaminomethylidene)-2-[3,6-di(ethylidene)cyclohexa-1,4-dien-1-yl]guanidine has a molecular weight of 231.30 g/mol, XLogP of -0.49, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[3,6-di(ethylidene)cyclohexa-1,4-dien-1-yl]guanidine is sourced from PubChem (CID 175234712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).