[5-(cycloundecen-1-yl)-1,5-diazacycloundec-6-ylidene]-bis(prop-2-enyl)azanium

C26H46N3+ — CID 77379698

IUPAC[5-(cycloundecen-1-yl)-1,5-diazacycloundec-6-ylidene]-bis(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)=C1CCCCCNCCCN1C1=CCCCCCCCCC1
InChIInChI=1S/C26H46N3/c1-3-22-28(23-4-2)26-19-14-11-15-20-27-21-16-24-29(26)25-17-12-9-7-5-6-8-10-13-18-25/h3-4,17,27H,1-2,5-16,18-24H2/q+1
InChIKeyAFQSTJHWBBEDQB-UHFFFAOYSA-N
MW400.68 g/mol
LogP6.03
Rot. Bonds5

About [5-(cycloundecen-1-yl)-1,5-diazacycloundec-6-ylidene]-bis(prop-2-enyl)azanium

[5-(cycloundecen-1-yl)-1,5-diazacycloundec-6-ylidene]-bis(prop-2-enyl)azanium (PubChem CID 77379698) has the molecular formula C26H46N3+ and a molecular weight of 400.68 g/mol. Its IUPAC name is [5-(cycloundecen-1-yl)-1,5-diazacycloundec-6-ylidene]-bis(prop-2-enyl)azanium.

Molecular Properties

Compound Name[5-(cycloundecen-1-yl)-1,5-diazacycloundec-6-ylidene]-bis(prop-2-enyl)azanium
PubChem CID77379698
Molecular FormulaC26H46N3+
Molecular Weight400.68 g/mol
Exact Mass400.37
IUPAC Name[5-(cycloundecen-1-yl)-1,5-diazacycloundec-6-ylidene]-bis(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)=C1CCCCCNCCCN1C1=CCCCCCCCCC1
InChIInChI=1S/C26H46N3/c1-3-22-28(23-4-2)26-19-14-11-15-20-27-21-16-24-29(26)25-17-12-9-7-5-6-8-10-13-18-25/h3-4,17,27H,1-2,5-16,18-24H2/q+1
InChIKeyAFQSTJHWBBEDQB-UHFFFAOYSA-N
XLogP6.03
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.68
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,2,3,4-Tetrahydropyridin-6-yl)butyl]-1,4,5,6-tetrahydropyrimidine
CID 22886485
3-methyl-2-octadec-9-enyl-4,5-dihydro-1H-imidazol-3-ium
CID 53723649
3-ethyl-2-octadec-9-enyl-4,5-dihydro-1H-imidazol-3-ium
CID 54336300
2-(2-octadec-9-enyl-4,5-dihydro-1H-imidazol-5-yl)ethanamine
CID 54415335
1-(2-octadec-9-enyl-4,5-dihydro-1H-imidazol-5-yl)ethanamine
CID 67644241
3-ethyl-2-octyl-4-undec-1-enyl-4,5-dihydro-1H-imidazol-3-ium bromide
CID 68129682
2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethanamine
CID 68647338
2-(1-Octadec-9-enyl-4,5-dihydroimidazol-2-yl)ethanamine
CID 68647342
(Z)-N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]octadec-9-en-1-amine
CID 69505021
2-butyl-5-heptadec-1-enyl-4,5-dihydro-1H-imidazole
CID 70536971
1-(Cycloundecen-1-yl)-3-aza-1-azoniacycloundecene
CID 77592478
N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]octadec-9-en-1-amine
CID 77663054

Frequently Asked Questions

What is the IUPAC name of [5-(cycloundecen-1-yl)-1,5-diazacycloundec-6-ylidene]-bis(prop-2-enyl)azanium?
The IUPAC name of [5-(cycloundecen-1-yl)-1,5-diazacycloundec-6-ylidene]-bis(prop-2-enyl)azanium (CID 77379698) is [5-(cycloundecen-1-yl)-1,5-diazacycloundec-6-ylidene]-bis(prop-2-enyl)azanium.
What is the SMILES notation for [5-(cycloundecen-1-yl)-1,5-diazacycloundec-6-ylidene]-bis(prop-2-enyl)azanium?
The canonical SMILES for [5-(cycloundecen-1-yl)-1,5-diazacycloundec-6-ylidene]-bis(prop-2-enyl)azanium is C=CC[N+](CC=C)=C1CCCCCNCCCN1C1=CCCCCCCCCC1.
What is the InChIKey of [5-(cycloundecen-1-yl)-1,5-diazacycloundec-6-ylidene]-bis(prop-2-enyl)azanium?
The InChIKey is AFQSTJHWBBEDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N3/c1-3-22-28(23-4-2)26-19-14-11-15-20-27-21-16-24-29(26)25-17-12-9-7-5-6-8-10-13-18-25/h3-4,17,27H,1-2,5-16,18-24H2/q+1.
What are the key properties of [5-(cycloundecen-1-yl)-1,5-diazacycloundec-6-ylidene]-bis(prop-2-enyl)azanium?
[5-(cycloundecen-1-yl)-1,5-diazacycloundec-6-ylidene]-bis(prop-2-enyl)azanium has a molecular weight of 400.68 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cycloundecen-1-yl)-1,5-diazacycloundec-6-ylidene]-bis(prop-2-enyl)azanium is sourced from PubChem (CID 77379698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).