7-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene

C29H33N2+ — CID 73177597

IUPAC7-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene
SMILESC(=CC=c1cc2c3c(c1)CCC[N+]=3CCC2)C=Cc1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C29H33N2/c1(2-8-22-18-24-10-4-14-30-15-5-11-25(19-22)28(24)30)3-9-23-20-26-12-6-16-31-17-7-13-27(21-23)29(26)31/h1-3,8-9,18-21H,4-7,10-17H2/q+1
InChIKeyLUDMNCZHJFEMTB-UHFFFAOYSA-N
MW409.60 g/mol
LogP3.82
Rot. Bonds3

About 7-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene

7-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene (PubChem CID 73177597) has the molecular formula C29H33N2+ and a molecular weight of 409.60 g/mol. Its IUPAC name is 7-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene.

Molecular Properties

Compound Name7-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene
PubChem CID73177597
Molecular FormulaC29H33N2+
Molecular Weight409.60 g/mol
Exact Mass409.26
IUPAC Name7-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene
SMILESC(=CC=c1cc2c3c(c1)CCC[N+]=3CCC2)C=Cc1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C29H33N2/c1(2-8-22-18-24-10-4-14-30-15-5-11-25(19-22)28(24)30)3-9-23-20-26-12-6-16-31-17-7-13-27(21-23)29(26)31/h1-3,8-9,18-21H,4-7,10-17H2/q+1
InChIKeyLUDMNCZHJFEMTB-UHFFFAOYSA-N
XLogP3.82
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile
CID 100943340
7-[(E)-prop-1-enyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 70142085
(2E,4E,6E,8E,10E,12E)-13-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4,9-dimethyltrideca-2,4,6,8,10,12-hexaenal
CID 100991652
(E)-1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]methanimine
CID 21029087
7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 58545386
5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 102246440
7-bromo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;hydrobromide
CID 21161176
2-[(1E,3E)-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine
CID 177290839
2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 59595218
4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-8-(1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-5-ide
CID 146926597
7-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene iodide
CID 178076769
ethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 170700573

Frequently Asked Questions

What is the IUPAC name of 7-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene?
The IUPAC name of 7-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene (CID 73177597) is 7-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene.
What is the SMILES notation for 7-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene?
The canonical SMILES for 7-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene is C(=CC=c1cc2c3c(c1)CCC[N+]=3CCC2)C=Cc1cc2c3c(c1)CCCN3CCC2.
What is the InChIKey of 7-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene?
The InChIKey is LUDMNCZHJFEMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N2/c1(2-8-22-18-24-10-4-14-30-15-5-11-25(19-22)28(24)30)3-9-23-20-26-12-6-16-31-17-7-13-27(21-23)29(26)31/h1-3,8-9,18-21H,4-7,10-17H2/q+1.
What are the key properties of 7-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene?
7-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene has a molecular weight of 409.60 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene is sourced from PubChem (CID 73177597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).