1-(cycloundecen-1-yl)-3-aza-1-azoniacycloundec-11-ene

C20H37N2+ — CID 77340594

IUPAC1-(cycloundecen-1-yl)-3-aza-1-azoniacycloundec-11-ene
SMILESC1=C([N+]2=CCCCCCCCNC2)CCCCCCCCC1
InChIInChI=1S/C20H37N2/c1-2-4-8-12-16-20(15-11-7-3-1)22-18-14-10-6-5-9-13-17-21-19-22/h15,18,21H,1-14,16-17,19H2/q+1
InChIKeyMJMYIESNEWSOKB-UHFFFAOYSA-N
MW305.53 g/mol
LogP5.38
Rot. Bonds1

About 1-(cycloundecen-1-yl)-3-aza-1-azoniacycloundec-11-ene

1-(cycloundecen-1-yl)-3-aza-1-azoniacycloundec-11-ene (PubChem CID 77340594) has the molecular formula C20H37N2+ and a molecular weight of 305.53 g/mol. Its IUPAC name is 1-(cycloundecen-1-yl)-3-aza-1-azoniacycloundec-11-ene.

Molecular Properties

Compound Name1-(cycloundecen-1-yl)-3-aza-1-azoniacycloundec-11-ene
PubChem CID77340594
Molecular FormulaC20H37N2+
Molecular Weight305.53 g/mol
Exact Mass305.30
IUPAC Name1-(cycloundecen-1-yl)-3-aza-1-azoniacycloundec-11-ene
SMILESC1=C([N+]2=CCCCCCCCNC2)CCCCCCCCC1
InChIInChI=1S/C20H37N2/c1-2-4-8-12-16-20(15-11-7-3-1)22-18-14-10-6-5-9-13-17-21-19-22/h15,18,21H,1-14,16-17,19H2/q+1
InChIKeyMJMYIESNEWSOKB-UHFFFAOYSA-N
XLogP5.38
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.53
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cycloundecen-1-yl)-3-aza-1-azoniacycloundec-11-ene?
The IUPAC name of 1-(cycloundecen-1-yl)-3-aza-1-azoniacycloundec-11-ene (CID 77340594) is 1-(cycloundecen-1-yl)-3-aza-1-azoniacycloundec-11-ene.
What is the SMILES notation for 1-(cycloundecen-1-yl)-3-aza-1-azoniacycloundec-11-ene?
The canonical SMILES for 1-(cycloundecen-1-yl)-3-aza-1-azoniacycloundec-11-ene is C1=C([N+]2=CCCCCCCCNC2)CCCCCCCCC1.
What is the InChIKey of 1-(cycloundecen-1-yl)-3-aza-1-azoniacycloundec-11-ene?
The InChIKey is MJMYIESNEWSOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N2/c1-2-4-8-12-16-20(15-11-7-3-1)22-18-14-10-6-5-9-13-17-21-19-22/h15,18,21H,1-14,16-17,19H2/q+1.
What are the key properties of 1-(cycloundecen-1-yl)-3-aza-1-azoniacycloundec-11-ene?
1-(cycloundecen-1-yl)-3-aza-1-azoniacycloundec-11-ene has a molecular weight of 305.53 g/mol, XLogP of 5.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloundecen-1-yl)-3-aza-1-azoniacycloundec-11-ene is sourced from PubChem (CID 77340594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).