1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine

C28H45N3 — CID 145194689

IUPAC1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine
SMILESC=CN(C(=C)NCCC)C(=C/C/C(C)=C/CC)/N=C(\C)C1=CCCC(C(C)(C)C)C=C1
InChIInChI=1S/C28H45N3/c1-10-14-22(4)17-20-27(31(12-3)24(6)29-21-11-2)30-23(5)25-15-13-16-26(19-18-25)28(7,8)9/h12,14-15,18-20,26,29H,3,6,10-11,13,16-17,21H2,1-2,4-5,7-9H3/b22-14+,27-20+,30-23+
InChIKeyUIJUGELJEFEZOJ-CEXHOMGXSA-N
MW423.69 g/mol
LogP7.89
Rot. Bonds11

About 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine

1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine (PubChem CID 145194689) has the molecular formula C28H45N3 and a molecular weight of 423.69 g/mol. Its IUPAC name is 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine
PubChem CID145194689
Molecular FormulaC28H45N3
Molecular Weight423.69 g/mol
Exact Mass423.36
IUPAC Name1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine
SMILESC=CN(C(=C)NCCC)C(=C/C/C(C)=C/CC)/N=C(\C)C1=CCCC(C(C)(C)C)C=C1
InChIInChI=1S/C28H45N3/c1-10-14-22(4)17-20-27(31(12-3)24(6)29-21-11-2)30-23(5)25-15-13-16-26(19-18-25)28(7,8)9/h12,14-15,18-20,26,29H,3,6,10-11,13,16-17,21H2,1-2,4-5,7-9H3/b22-14+,27-20+,30-23+
InChIKeyUIJUGELJEFEZOJ-CEXHOMGXSA-N
XLogP7.89
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.69
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E,5E)-5-ethylidene-3,7-dimethyl-8-[(2E)-2-[(E)-pent-2-enylidene]-1H-imidazol-3-yl]oct-6-en-4-imine
CID 129238626
1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine;N,N-dimethylmethanamine;ethane;N-methylmethanimine;molecular hydrogen;propane
CID 145194688

Frequently Asked Questions

What is the IUPAC name of 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine?
The IUPAC name of 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine (CID 145194689) is 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine.
What is the SMILES notation for 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine?
The canonical SMILES for 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine is C=CN(C(=C)NCCC)C(=C/C/C(C)=C/CC)/N=C(\C)C1=CCCC(C(C)(C)C)C=C1.
What is the InChIKey of 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine?
The InChIKey is UIJUGELJEFEZOJ-CEXHOMGXSA-N. The full InChI is InChI=1S/C28H45N3/c1-10-14-22(4)17-20-27(31(12-3)24(6)29-21-11-2)30-23(5)25-15-13-16-26(19-18-25)28(7,8)9/h12,14-15,18-20,26,29H,3,6,10-11,13,16-17,21H2,1-2,4-5,7-9H3/b22-14+,27-20+,30-23+.
What are the key properties of 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine?
1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine has a molecular weight of 423.69 g/mol, XLogP of 7.89, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine is sourced from PubChem (CID 145194689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).