(4S,5Z,7Z)-1,4,9-trimethyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]-4,9-dihydro-1,3-diazonine

C18H26N2 — CID 129163450

IUPAC(4S,5Z,7Z)-1,4,9-trimethyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]-4,9-dihydro-1,3-diazonine
SMILESC=C/C=C\C(=C/CC)\C1=N\[C@@H](C)/C=C\C=C/C(C)N1C
InChIInChI=1S/C18H26N2/c1-6-8-14-17(11-7-2)18-19-15(3)12-9-10-13-16(4)20(18)5/h6,8-16H,1,7H2,2-5H3/b12-9-,13-10-,14-8-,17-11+,19-18-/t15-,16?/m0/s1
InChIKeyWNAIBOIMNYTZBC-VDNQINLDSA-N
MW270.42 g/mol
LogP4.30
Rot. Bonds4

About (4S,5Z,7Z)-1,4,9-trimethyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]-4,9-dihydro-1,3-diazonine

(4S,5Z,7Z)-1,4,9-trimethyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]-4,9-dihydro-1,3-diazonine (PubChem CID 129163450) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is (4S,5Z,7Z)-1,4,9-trimethyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]-4,9-dihydro-1,3-diazonine.

Molecular Properties

Compound Name(4S,5Z,7Z)-1,4,9-trimethyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]-4,9-dihydro-1,3-diazonine
PubChem CID129163450
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name(4S,5Z,7Z)-1,4,9-trimethyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]-4,9-dihydro-1,3-diazonine
SMILESC=C/C=C\C(=C/CC)\C1=N\[C@@H](C)/C=C\C=C/C(C)N1C
InChIInChI=1S/C18H26N2/c1-6-8-14-17(11-7-2)18-19-15(3)12-9-10-13-16(4)20(18)5/h6,8-16H,1,7H2,2-5H3/b12-9-,13-10-,14-8-,17-11+,19-18-/t15-,16?/m0/s1
InChIKeyWNAIBOIMNYTZBC-VDNQINLDSA-N
XLogP4.30
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,5Z,7Z)-1,4,9-trimethyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]-4,9-dihydro-1,3-diazonine with MolForge

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Launch Full Analysis

Related Compounds

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1-(2-Ethylidenenona-3,5-dienyl)-2,4-dimethyl-4,5-dihydroimidazole
CID 90924335
2-Methyl-8-prop-1-enyl-2,3-dihydroimidazo[1,2-a]pyridine
CID 123905290
5-[(1Z)-buta-1,3-dienyl]-2-ethyl-8-[(1E,3Z)-hexa-1,3-dienyl]-2,3,5,6-tetrahydroimidazo[1,2-a]pyridine
CID 124112772
(E)-N-[(2S)-butan-2-yl]-2-ethyl-N'-prop-1-en-2-yl-N-propylbut-2-enimidamide
CID 126516415
3-[(1Z)-buta-1,3-dienyl]-N,1,5-tris(ethenyl)-4-methyl-6-[(Z)-prop-1-enyl]pyridin-2-imine
CID 134557797
(5E)-N,N,2,4-tetramethyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-amine
CID 142229076
2-cyclohexa-1,5-dien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine
CID 142943250
2-cyclohepta-1,3,6-trien-1-yl-1-methyl-5,6-dihydro-4H-pyrimidine
CID 143028502
2,6-Dimethyl-2,3-dihydroimidazo[1,2-a]pyridine;ethane
CID 143136071
ethane;3-methylidene-N-[(Z)-prop-1-enyl]-1,5-dipropylpyrrol-2-imine
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2,8-Diethyl-2,3-dihydroimidazo[1,2-a]pyridine
CID 144871947

Frequently Asked Questions

What is the IUPAC name of (4S,5Z,7Z)-1,4,9-trimethyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]-4,9-dihydro-1,3-diazonine?
The IUPAC name of (4S,5Z,7Z)-1,4,9-trimethyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]-4,9-dihydro-1,3-diazonine (CID 129163450) is (4S,5Z,7Z)-1,4,9-trimethyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]-4,9-dihydro-1,3-diazonine.
What is the SMILES notation for (4S,5Z,7Z)-1,4,9-trimethyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]-4,9-dihydro-1,3-diazonine?
The canonical SMILES for (4S,5Z,7Z)-1,4,9-trimethyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]-4,9-dihydro-1,3-diazonine is C=C/C=C\C(=C/CC)\C1=N\[C@@H](C)/C=C\C=C/C(C)N1C.
What is the InChIKey of (4S,5Z,7Z)-1,4,9-trimethyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]-4,9-dihydro-1,3-diazonine?
The InChIKey is WNAIBOIMNYTZBC-VDNQINLDSA-N. The full InChI is InChI=1S/C18H26N2/c1-6-8-14-17(11-7-2)18-19-15(3)12-9-10-13-16(4)20(18)5/h6,8-16H,1,7H2,2-5H3/b12-9-,13-10-,14-8-,17-11+,19-18-/t15-,16?/m0/s1.
What are the key properties of (4S,5Z,7Z)-1,4,9-trimethyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]-4,9-dihydro-1,3-diazonine?
(4S,5Z,7Z)-1,4,9-trimethyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]-4,9-dihydro-1,3-diazonine has a molecular weight of 270.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5Z,7Z)-1,4,9-trimethyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]-4,9-dihydro-1,3-diazonine is sourced from PubChem (CID 129163450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).