(7Z)-7-[(1Z)-buta-1,3-dienyl]-8-ethenyl-4,4,6-trimethyl-2-propan-2-yl-1,5-dihydro-1,3-diazocin-6-amine

C18H29N3 — CID 166818072

IUPAC(7Z)-7-[(1Z)-buta-1,3-dienyl]-8-ethenyl-4,4,6-trimethyl-2-propan-2-yl-1,5-dihydro-1,3-diazocin-6-amine
SMILESC=C/C=C\C1=C(/C=C)N/C(C(C)C)=N\C(C)(C)CC1(C)N
InChIInChI=1S/C18H29N3/c1-8-10-11-14-15(9-2)20-16(13(3)4)21-17(5,6)12-18(14,7)19/h8-11,13H,1-2,12,19H2,3-7H3,(H,20,21)/b11-10-,15-14-
InChIKeyRBFWEXWCBDWIEG-JPTBNZNUSA-N
MW287.45 g/mol
LogP3.71
Rot. Bonds4

About (7Z)-7-[(1Z)-buta-1,3-dienyl]-8-ethenyl-4,4,6-trimethyl-2-propan-2-yl-1,5-dihydro-1,3-diazocin-6-amine

(7Z)-7-[(1Z)-buta-1,3-dienyl]-8-ethenyl-4,4,6-trimethyl-2-propan-2-yl-1,5-dihydro-1,3-diazocin-6-amine (PubChem CID 166818072) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is (7Z)-7-[(1Z)-buta-1,3-dienyl]-8-ethenyl-4,4,6-trimethyl-2-propan-2-yl-1,5-dihydro-1,3-diazocin-6-amine.

Molecular Properties

Compound Name(7Z)-7-[(1Z)-buta-1,3-dienyl]-8-ethenyl-4,4,6-trimethyl-2-propan-2-yl-1,5-dihydro-1,3-diazocin-6-amine
PubChem CID166818072
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name(7Z)-7-[(1Z)-buta-1,3-dienyl]-8-ethenyl-4,4,6-trimethyl-2-propan-2-yl-1,5-dihydro-1,3-diazocin-6-amine
SMILESC=C/C=C\C1=C(/C=C)N/C(C(C)C)=N\C(C)(C)CC1(C)N
InChIInChI=1S/C18H29N3/c1-8-10-11-14-15(9-2)20-16(13(3)4)21-17(5,6)12-18(14,7)19/h8-11,13H,1-2,12,19H2,3-7H3,(H,20,21)/b11-10-,15-14-
InChIKeyRBFWEXWCBDWIEG-JPTBNZNUSA-N
XLogP3.71
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7Z)-7-[(1Z)-buta-1,3-dienyl]-8-ethenyl-4,4,6-trimethyl-2-propan-2-yl-1,5-dihydro-1,3-diazocin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7Z)-7-[(1Z)-buta-1,3-dienyl]-8-ethenyl-4,4,6-trimethyl-2-propan-2-yl-1,5-dihydro-1,3-diazocin-6-amine?
The IUPAC name of (7Z)-7-[(1Z)-buta-1,3-dienyl]-8-ethenyl-4,4,6-trimethyl-2-propan-2-yl-1,5-dihydro-1,3-diazocin-6-amine (CID 166818072) is (7Z)-7-[(1Z)-buta-1,3-dienyl]-8-ethenyl-4,4,6-trimethyl-2-propan-2-yl-1,5-dihydro-1,3-diazocin-6-amine.
What is the SMILES notation for (7Z)-7-[(1Z)-buta-1,3-dienyl]-8-ethenyl-4,4,6-trimethyl-2-propan-2-yl-1,5-dihydro-1,3-diazocin-6-amine?
The canonical SMILES for (7Z)-7-[(1Z)-buta-1,3-dienyl]-8-ethenyl-4,4,6-trimethyl-2-propan-2-yl-1,5-dihydro-1,3-diazocin-6-amine is C=C/C=C\C1=C(/C=C)N/C(C(C)C)=N\C(C)(C)CC1(C)N.
What is the InChIKey of (7Z)-7-[(1Z)-buta-1,3-dienyl]-8-ethenyl-4,4,6-trimethyl-2-propan-2-yl-1,5-dihydro-1,3-diazocin-6-amine?
The InChIKey is RBFWEXWCBDWIEG-JPTBNZNUSA-N. The full InChI is InChI=1S/C18H29N3/c1-8-10-11-14-15(9-2)20-16(13(3)4)21-17(5,6)12-18(14,7)19/h8-11,13H,1-2,12,19H2,3-7H3,(H,20,21)/b11-10-,15-14-.
What are the key properties of (7Z)-7-[(1Z)-buta-1,3-dienyl]-8-ethenyl-4,4,6-trimethyl-2-propan-2-yl-1,5-dihydro-1,3-diazocin-6-amine?
(7Z)-7-[(1Z)-buta-1,3-dienyl]-8-ethenyl-4,4,6-trimethyl-2-propan-2-yl-1,5-dihydro-1,3-diazocin-6-amine has a molecular weight of 287.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-[(1Z)-buta-1,3-dienyl]-8-ethenyl-4,4,6-trimethyl-2-propan-2-yl-1,5-dihydro-1,3-diazocin-6-amine is sourced from PubChem (CID 166818072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).