N'-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]methanimidamide;ethane;methanamine

C12H25N3 — CID 143256819

IUPACN'-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]methanimidamide;ethane;methanamine
SMILESC=C(C)/C=C(/C)C(=C)/N=C/N.CC.CN
InChIInChI=1S/C9H14N2.C2H6.CH5N/c1-7(2)5-8(3)9(4)11-6-10;2*1-2/h5-6H,1,4H2,2-3H3,(H2,10,11);1-2H3;2H2,1H3/b8-5-;;
InChIKeyZTUGHOZHENSLKJ-XTKZWJJBSA-N
MW211.35 g/mol
LogP2.61
Rot. Bonds3

About N'-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]methanimidamide;ethane;methanamine

N'-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]methanimidamide;ethane;methanamine (PubChem CID 143256819) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is N'-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]methanimidamide;ethane;methanamine.

Molecular Properties

Compound NameN'-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]methanimidamide;ethane;methanamine
PubChem CID143256819
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC NameN'-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]methanimidamide;ethane;methanamine
SMILESC=C(C)/C=C(/C)C(=C)/N=C/N.CC.CN
InChIInChI=1S/C9H14N2.C2H6.CH5N/c1-7(2)5-8(3)9(4)11-6-10;2*1-2/h5-6H,1,4H2,2-3H3,(H2,10,11);1-2H3;2H2,1H3/b8-5-;;
InChIKeyZTUGHOZHENSLKJ-XTKZWJJBSA-N
XLogP2.61
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N'-[(3Z,5E)-2-methyl-5-(trifluoromethyl)hepta-3,5-dien-3-yl]methanimidamide
CID 146203764
N'-[(2E,4Z)-3-ethenylhepta-2,4-dien-2-yl]methanimidamide
CID 88262945
N'-[(3Z)-2,2-dimethylhexa-3,5-dien-3-yl]methanimidamide
CID 88885628
N'-[(2Z)-4-methylpenta-2,4-dien-2-yl]methanimidamide
CID 88940713
N'-[(2E)-5,6,6-trimethylhepta-2,4-dien-3-yl]methanimidamide
CID 90684755
N'-[(1E,4Z,7E)-6-methylidene-7-[(Z)-prop-1-enyl]deca-1,4,7-trienyl]methanimidamide
CID 118616847
4-Methylidene-2-(methylideneamino)hex-2-en-1-amine
CID 123181635
N-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-N'-methylmethanimidamide
CID 123434689
N'-methyl-N-(3-methylidenehexa-1,4-dien-2-yl)methanimidamide
CID 123441819
N'-[(3E,5Z)-nona-3,5,7-trien-3-yl]methanimidamide
CID 123925467
N'-methyl-N-[(4Z)-3-methylidenehepta-1,4,6-trien-2-yl]methanimidamide
CID 123963482
N-methylidene-N'-(3-methylocta-1,3,5-trien-2-yl)methanimidamide
CID 123986247

Frequently Asked Questions

What is the IUPAC name of N'-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]methanimidamide;ethane;methanamine?
The IUPAC name of N'-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]methanimidamide;ethane;methanamine (CID 143256819) is N'-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]methanimidamide;ethane;methanamine.
What is the SMILES notation for N'-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]methanimidamide;ethane;methanamine?
The canonical SMILES for N'-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]methanimidamide;ethane;methanamine is C=C(C)/C=C(/C)C(=C)/N=C/N.CC.CN.
What is the InChIKey of N'-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]methanimidamide;ethane;methanamine?
The InChIKey is ZTUGHOZHENSLKJ-XTKZWJJBSA-N. The full InChI is InChI=1S/C9H14N2.C2H6.CH5N/c1-7(2)5-8(3)9(4)11-6-10;2*1-2/h5-6H,1,4H2,2-3H3,(H2,10,11);1-2H3;2H2,1H3/b8-5-;;.
What are the key properties of N'-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]methanimidamide;ethane;methanamine?
N'-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]methanimidamide;ethane;methanamine has a molecular weight of 211.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3Z)-3,5-dimethylhexa-1,3,5-trien-2-yl]methanimidamide;ethane;methanamine is sourced from PubChem (CID 143256819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).