[amino-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]methylidene]-methylazanium

C9H16N3+ — CID 163847774

IUPAC[amino-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]methylidene]-methylazanium
SMILESC=C(/C=C\C=C/C)N/C(N)=[NH+]/C
InChIInChI=1S/C9H15N3/c1-4-5-6-7-8(2)12-9(10)11-3/h4-7H,2H2,1,3H3,(H3,10,11,12)/p+1/b5-4-,7-6-
InChIKeyOCFUIMHHUZJPCR-RZSVFLSASA-O
MW166.25 g/mol
LogP-0.75
Rot. Bonds3

About [amino-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]methylidene]-methylazanium

[amino-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]methylidene]-methylazanium (PubChem CID 163847774) has the molecular formula C9H16N3+ and a molecular weight of 166.25 g/mol. Its IUPAC name is [amino-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]methylidene]-methylazanium.

Molecular Properties

Compound Name[amino-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]methylidene]-methylazanium
PubChem CID163847774
Molecular FormulaC9H16N3+
Molecular Weight166.25 g/mol
Exact Mass166.13
IUPAC Name[amino-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]methylidene]-methylazanium
SMILESC=C(/C=C\C=C/C)N/C(N)=[NH+]/C
InChIInChI=1S/C9H15N3/c1-4-5-6-7-8(2)12-9(10)11-3/h4-7H,2H2,1,3H3,(H3,10,11,12)/p+1/b5-4-,7-6-
InChIKeyOCFUIMHHUZJPCR-RZSVFLSASA-O
XLogP-0.75
TPSA52.02 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

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

4-methyl-6-methylidene-1H-pyrimidin-2-amine
CID 89797928
2-methyl-1-[(2Z)-penta-2,4-dien-2-yl]guanidine
CID 89881844
1-Buta-1,3-dien-2-yl-2-methyl-3-propylguanidine
CID 129091215
N-[(2E,4Z)-hexa-2,4-dien-2-yl]-N'-methylmethanimidamide
CID 132199712
N'-buta-1,3-dien-2-yl-N-[(3Z)-hexa-1,3,5-trien-2-yl]methanimidamide
CID 134443430
2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]guanidine
CID 134533572
N'-methyl-N-[(3Z)-penta-1,3-dien-2-yl]methanimidamide
CID 138528272
2-buta-1,3-dien-2-yl-1-[(2E)-penta-2,4-dien-2-yl]guanidine
CID 139305711
N-[(2E,4Z)-2-aminohexa-2,4-dien-3-yl]-N'-methylmethanimidamide
CID 141834681
ethane;(4E,5E)-4-ethylidene-5-prop-2-enylidene-1H-imidazol-2-amine
CID 142927503
[Amino-(cyclohexa-1,5-dien-1-ylamino)methylidene]-methylazanium;ethane
CID 145594549
1-[(3E,5E)-6-(1-aminoethenylamino)hexa-1,3,5-trien-3-yl]-2-ethylguanidine
CID 146590018

Frequently Asked Questions

What is the IUPAC name of [amino-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]methylidene]-methylazanium?
The IUPAC name of [amino-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]methylidene]-methylazanium (CID 163847774) is [amino-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]methylidene]-methylazanium.
What is the SMILES notation for [amino-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]methylidene]-methylazanium?
The canonical SMILES for [amino-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]methylidene]-methylazanium is C=C(/C=C\C=C/C)N/C(N)=[NH+]/C.
What is the InChIKey of [amino-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]methylidene]-methylazanium?
The InChIKey is OCFUIMHHUZJPCR-RZSVFLSASA-O. The full InChI is InChI=1S/C9H15N3/c1-4-5-6-7-8(2)12-9(10)11-3/h4-7H,2H2,1,3H3,(H3,10,11,12)/p+1/b5-4-,7-6-.
What are the key properties of [amino-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]methylidene]-methylazanium?
[amino-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]methylidene]-methylazanium has a molecular weight of 166.25 g/mol, XLogP of -0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[[(3Z,5Z)-hepta-1,3,5-trien-2-yl]amino]methylidene]-methylazanium is sourced from PubChem (CID 163847774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).