(6Z,19Z)-14-aza-1-azoniatricyclo[21.3.1.110,14]octacosa-1(27),6,10(28),11,19,23-hexaene

C26H39N2+ — CID 119077687

IUPAC(6Z,19Z)-14-aza-1-azoniatricyclo[21.3.1.110,14]octacosa-1(27),6,10(28),11,19,23-hexaene
SMILESC1=CC2=CN(C1)CCCC/C=C\CCC1=CCC[N+](=C1)CCCC/C=C\CC2
InChIInChI=1S/C26H39N2/c1-3-7-11-19-27-21-14-18-26(24-27)16-10-6-2-4-8-12-20-28-22-13-17-25(23-28)15-9-5-1/h1-2,5-6,13,17-18,23-24H,3-4,7-12,14-16,19-22H2/q+1/b5-1-,6-2-
InChIKeyCHNJYFWNPTZPTF-IOBHVTPZSA-N
MW379.61 g/mol
LogP6.18
Rot. Bonds

About (6Z,19Z)-14-aza-1-azoniatricyclo[21.3.1.110,14]octacosa-1(27),6,10(28),11,19,23-hexaene

(6Z,19Z)-14-aza-1-azoniatricyclo[21.3.1.110,14]octacosa-1(27),6,10(28),11,19,23-hexaene (PubChem CID 119077687) has the molecular formula C26H39N2+ and a molecular weight of 379.61 g/mol. Its IUPAC name is (6Z,19Z)-14-aza-1-azoniatricyclo[21.3.1.110,14]octacosa-1(27),6,10(28),11,19,23-hexaene.

Molecular Properties

Compound Name(6Z,19Z)-14-aza-1-azoniatricyclo[21.3.1.110,14]octacosa-1(27),6,10(28),11,19,23-hexaene
PubChem CID119077687
Molecular FormulaC26H39N2+
Molecular Weight379.61 g/mol
Exact Mass379.31
IUPAC Name(6Z,19Z)-14-aza-1-azoniatricyclo[21.3.1.110,14]octacosa-1(27),6,10(28),11,19,23-hexaene
SMILESC1=CC2=CN(C1)CCCC/C=C\CCC1=CCC[N+](=C1)CCCC/C=C\CC2
InChIInChI=1S/C26H39N2/c1-3-7-11-19-27-21-14-18-26(24-27)16-10-6-2-4-8-12-20-28-22-13-17-25(23-28)15-9-5-1/h1-2,5-6,13,17-18,23-24H,3-4,7-12,14-16,19-22H2/q+1/b5-1-,6-2-
InChIKeyCHNJYFWNPTZPTF-IOBHVTPZSA-N
XLogP6.18
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.61
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(6Z,19Z)-1,14-diazoniatricyclo[21.3.1.110,14]octacosa-1(27),6,10,14(28),19,23-hexaene
CID 11072113
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CID 163121058
CID 163121058
CID 163127733
CID 163127733
CID 163137334
CID 163137334

Frequently Asked Questions

What is the IUPAC name of (6Z,19Z)-14-aza-1-azoniatricyclo[21.3.1.110,14]octacosa-1(27),6,10(28),11,19,23-hexaene?
The IUPAC name of (6Z,19Z)-14-aza-1-azoniatricyclo[21.3.1.110,14]octacosa-1(27),6,10(28),11,19,23-hexaene (CID 119077687) is (6Z,19Z)-14-aza-1-azoniatricyclo[21.3.1.110,14]octacosa-1(27),6,10(28),11,19,23-hexaene.
What is the SMILES notation for (6Z,19Z)-14-aza-1-azoniatricyclo[21.3.1.110,14]octacosa-1(27),6,10(28),11,19,23-hexaene?
The canonical SMILES for (6Z,19Z)-14-aza-1-azoniatricyclo[21.3.1.110,14]octacosa-1(27),6,10(28),11,19,23-hexaene is C1=CC2=CN(C1)CCCC/C=C\CCC1=CCC[N+](=C1)CCCC/C=C\CC2.
What is the InChIKey of (6Z,19Z)-14-aza-1-azoniatricyclo[21.3.1.110,14]octacosa-1(27),6,10(28),11,19,23-hexaene?
The InChIKey is CHNJYFWNPTZPTF-IOBHVTPZSA-N. The full InChI is InChI=1S/C26H39N2/c1-3-7-11-19-27-21-14-18-26(24-27)16-10-6-2-4-8-12-20-28-22-13-17-25(23-28)15-9-5-1/h1-2,5-6,13,17-18,23-24H,3-4,7-12,14-16,19-22H2/q+1/b5-1-,6-2-.
What are the key properties of (6Z,19Z)-14-aza-1-azoniatricyclo[21.3.1.110,14]octacosa-1(27),6,10(28),11,19,23-hexaene?
(6Z,19Z)-14-aza-1-azoniatricyclo[21.3.1.110,14]octacosa-1(27),6,10(28),11,19,23-hexaene has a molecular weight of 379.61 g/mol, XLogP of 6.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,19Z)-14-aza-1-azoniatricyclo[21.3.1.110,14]octacosa-1(27),6,10(28),11,19,23-hexaene is sourced from PubChem (CID 119077687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).