ethane;2-[(1E,3E)-3-ethenyl-2-methylhexa-1,3-dienyl]imino-N'-(2-hydroxyethyl)-N-[(Z)-prop-1-enyl]propanimidamide

C19H33N3O — CID 143756640

IUPACethane;2-[(1E,3E)-3-ethenyl-2-methylhexa-1,3-dienyl]imino-N'-(2-hydroxyethyl)-N-[(Z)-prop-1-enyl]propanimidamide
SMILESC=CC(=C\CC)/C(C)=C/N=C(C)/C(=N/CCO)N/C=C\C.CC
InChIInChI=1S/C17H27N3O.C2H6/c1-6-9-16(8-3)14(4)13-20-15(5)17(18-10-7-2)19-11-12-21;1-2/h7-10,13,21H,3,6,11-12H2,1-2,4-5H3,(H,18,19);1-2H3/b10-7-,14-13+,16-9+,20-15+;
InChIKeyNOIIHLLAIANEKN-LGYXOKJOSA-N
MW319.49 g/mol
LogP4.41
Rot. Bonds8

About ethane;2-[(1E,3E)-3-ethenyl-2-methylhexa-1,3-dienyl]imino-N'-(2-hydroxyethyl)-N-[(Z)-prop-1-enyl]propanimidamide

ethane;2-[(1E,3E)-3-ethenyl-2-methylhexa-1,3-dienyl]imino-N'-(2-hydroxyethyl)-N-[(Z)-prop-1-enyl]propanimidamide (PubChem CID 143756640) has the molecular formula C19H33N3O and a molecular weight of 319.49 g/mol. Its IUPAC name is ethane;2-[(1E,3E)-3-ethenyl-2-methylhexa-1,3-dienyl]imino-N'-(2-hydroxyethyl)-N-[(Z)-prop-1-enyl]propanimidamide.

Molecular Properties

Compound Nameethane;2-[(1E,3E)-3-ethenyl-2-methylhexa-1,3-dienyl]imino-N'-(2-hydroxyethyl)-N-[(Z)-prop-1-enyl]propanimidamide
PubChem CID143756640
Molecular FormulaC19H33N3O
Molecular Weight319.49 g/mol
Exact Mass319.26
IUPAC Nameethane;2-[(1E,3E)-3-ethenyl-2-methylhexa-1,3-dienyl]imino-N'-(2-hydroxyethyl)-N-[(Z)-prop-1-enyl]propanimidamide
SMILESC=CC(=C\CC)/C(C)=C/N=C(C)/C(=N/CCO)N/C=C\C.CC
InChIInChI=1S/C17H27N3O.C2H6/c1-6-9-16(8-3)14(4)13-20-15(5)17(18-10-7-2)19-11-12-21;1-2/h7-10,13,21H,3,6,11-12H2,1-2,4-5H3,(H,18,19);1-2H3/b10-7-,14-13+,16-9+,20-15+;
InChIKeyNOIIHLLAIANEKN-LGYXOKJOSA-N
XLogP4.41
TPSA56.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(3E,4E)-3-ethylidene-4-methylhepta-1,4-diene
CID 143688525
ethane;methyl (E)-2-ethenylpent-2-enoate
CID 142289174
ethane;3-[(E)-2-fluoroprop-1-enyl]imino-N-[(Z)-prop-1-enyl]but-1-en-2-amine
CID 176706611
(4Z)-4-ethenyl-3-propan-2-ylidenehepta-1,4-diene
CID 145153838
N'-methyl-2-methylidene-N-[(Z)-prop-1-enyl]but-3-enimidamide
CID 171835163
N-[(Z)-prop-1-enyl]prop-2-enamide
CID 89246615
but-1-ene;ethane;(3E)-hexa-1,3-dien-3-ol
CID 143333385
ethane;(4E)-4-ethenylhepta-1,4-diene;prop-1-ene
CID 143290103
(E)-3-ethenyl-2-oxohex-3-enal
CID 143240518
5-hydroxy-2-methylpent-2-enoic acid;2-methylpent-2-enoic acid;prop-2-enoic acid
CID 173423992
2-methylbuta-1,3-diene;3-methylbut-3-en-1-ol
CID 89443123
(E)-2-ethenyl-N-ethylpent-2-enamide
CID 156641185

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(1E,3E)-3-ethenyl-2-methylhexa-1,3-dienyl]imino-N'-(2-hydroxyethyl)-N-[(Z)-prop-1-enyl]propanimidamide?
The IUPAC name of ethane;2-[(1E,3E)-3-ethenyl-2-methylhexa-1,3-dienyl]imino-N'-(2-hydroxyethyl)-N-[(Z)-prop-1-enyl]propanimidamide (CID 143756640) is ethane;2-[(1E,3E)-3-ethenyl-2-methylhexa-1,3-dienyl]imino-N'-(2-hydroxyethyl)-N-[(Z)-prop-1-enyl]propanimidamide.
What is the SMILES notation for ethane;2-[(1E,3E)-3-ethenyl-2-methylhexa-1,3-dienyl]imino-N'-(2-hydroxyethyl)-N-[(Z)-prop-1-enyl]propanimidamide?
The canonical SMILES for ethane;2-[(1E,3E)-3-ethenyl-2-methylhexa-1,3-dienyl]imino-N'-(2-hydroxyethyl)-N-[(Z)-prop-1-enyl]propanimidamide is C=CC(=C\CC)/C(C)=C/N=C(C)/C(=N/CCO)N/C=C\C.CC.
What is the InChIKey of ethane;2-[(1E,3E)-3-ethenyl-2-methylhexa-1,3-dienyl]imino-N'-(2-hydroxyethyl)-N-[(Z)-prop-1-enyl]propanimidamide?
The InChIKey is NOIIHLLAIANEKN-LGYXOKJOSA-N. The full InChI is InChI=1S/C17H27N3O.C2H6/c1-6-9-16(8-3)14(4)13-20-15(5)17(18-10-7-2)19-11-12-21;1-2/h7-10,13,21H,3,6,11-12H2,1-2,4-5H3,(H,18,19);1-2H3/b10-7-,14-13+,16-9+,20-15+;.
What are the key properties of ethane;2-[(1E,3E)-3-ethenyl-2-methylhexa-1,3-dienyl]imino-N'-(2-hydroxyethyl)-N-[(Z)-prop-1-enyl]propanimidamide?
ethane;2-[(1E,3E)-3-ethenyl-2-methylhexa-1,3-dienyl]imino-N'-(2-hydroxyethyl)-N-[(Z)-prop-1-enyl]propanimidamide has a molecular weight of 319.49 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(1E,3E)-3-ethenyl-2-methylhexa-1,3-dienyl]imino-N'-(2-hydroxyethyl)-N-[(Z)-prop-1-enyl]propanimidamide is sourced from PubChem (CID 143756640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).