(1S)-3,29,31-triazoniaoctacyclo[14.12.1.11,10.14,26.03,8.020,29.022,27.014,31]hentriaconta-3,5,7,10(31),11,13,16,18,20(29),22,24,26-dodecaene

C28H24N3+3 — CID 58640790

IUPAC(1S)-3,29,31-triazoniaoctacyclo[14.12.1.11,10.14,26.03,8.020,29.022,27.014,31]hentriaconta-3,5,7,10(31),11,13,16,18,20(29),22,24,26-dodecaene
SMILESc1cc2c3c(c1)Cc1cccc4[n+]1[C@]1(C3)C[n+]3c(cccc3Cc3cccc([n+]31)C4)C2
InChIInChI=1S/C28H24N3/c1-5-19-13-21-7-2-8-22-15-24-10-4-12-26-16-25-11-3-9-23-14-20(6-1)27(19)17-28(30(23)25,31(24)26)18-29(21)22/h1-12H,13-18H2/q+3/t28-/m0/s1
InChIKeyFRVNNTPZDLZTHH-NDEPHWFRSA-N
MW402.52 g/mol
LogP2.31
Rot. Bonds

About (1S)-3,29,31-triazoniaoctacyclo[14.12.1.11,10.14,26.03,8.020,29.022,27.014,31]hentriaconta-3,5,7,10(31),11,13,16,18,20(29),22,24,26-dodecaene

(1S)-3,29,31-triazoniaoctacyclo[14.12.1.11,10.14,26.03,8.020,29.022,27.014,31]hentriaconta-3,5,7,10(31),11,13,16,18,20(29),22,24,26-dodecaene (PubChem CID 58640790) has the molecular formula C28H24N3+3 and a molecular weight of 402.52 g/mol. Its IUPAC name is (1S)-3,29,31-triazoniaoctacyclo[14.12.1.11,10.14,26.03,8.020,29.022,27.014,31]hentriaconta-3,5,7,10(31),11,13,16,18,20(29),22,24,26-dodecaene.

Molecular Properties

Compound Name(1S)-3,29,31-triazoniaoctacyclo[14.12.1.11,10.14,26.03,8.020,29.022,27.014,31]hentriaconta-3,5,7,10(31),11,13,16,18,20(29),22,24,26-dodecaene
PubChem CID58640790
Molecular FormulaC28H24N3+3
Molecular Weight402.52 g/mol
Exact Mass402.20
IUPAC Name(1S)-3,29,31-triazoniaoctacyclo[14.12.1.11,10.14,26.03,8.020,29.022,27.014,31]hentriaconta-3,5,7,10(31),11,13,16,18,20(29),22,24,26-dodecaene
SMILESc1cc2c3c(c1)Cc1cccc4[n+]1[C@]1(C3)C[n+]3c(cccc3Cc3cccc([n+]31)C4)C2
InChIInChI=1S/C28H24N3/c1-5-19-13-21-7-2-8-22-15-24-10-4-12-26-16-25-11-3-9-23-14-20(6-1)27(19)17-28(30(23)25,31(24)26)18-29(21)22/h1-12H,13-18H2/q+3/t28-/m0/s1
InChIKeyFRVNNTPZDLZTHH-NDEPHWFRSA-N
XLogP2.31
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S)-3,29,31-triazoniaoctacyclo[14.12.1.11,10.14,26.03,8.020,29.022,27.014,31]hentriaconta-3,5,7,10(31),11,13,16,18,20(29),22,24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-3,29,31-triazoniaoctacyclo[14.12.1.11,10.14,26.03,8.020,29.022,27.014,31]hentriaconta-3,5,7,10(31),11,13,16,18,20(29),22,24,26-dodecaene?
The IUPAC name of (1S)-3,29,31-triazoniaoctacyclo[14.12.1.11,10.14,26.03,8.020,29.022,27.014,31]hentriaconta-3,5,7,10(31),11,13,16,18,20(29),22,24,26-dodecaene (CID 58640790) is (1S)-3,29,31-triazoniaoctacyclo[14.12.1.11,10.14,26.03,8.020,29.022,27.014,31]hentriaconta-3,5,7,10(31),11,13,16,18,20(29),22,24,26-dodecaene.
What is the SMILES notation for (1S)-3,29,31-triazoniaoctacyclo[14.12.1.11,10.14,26.03,8.020,29.022,27.014,31]hentriaconta-3,5,7,10(31),11,13,16,18,20(29),22,24,26-dodecaene?
The canonical SMILES for (1S)-3,29,31-triazoniaoctacyclo[14.12.1.11,10.14,26.03,8.020,29.022,27.014,31]hentriaconta-3,5,7,10(31),11,13,16,18,20(29),22,24,26-dodecaene is c1cc2c3c(c1)Cc1cccc4[n+]1[C@]1(C3)C[n+]3c(cccc3Cc3cccc([n+]31)C4)C2.
What is the InChIKey of (1S)-3,29,31-triazoniaoctacyclo[14.12.1.11,10.14,26.03,8.020,29.022,27.014,31]hentriaconta-3,5,7,10(31),11,13,16,18,20(29),22,24,26-dodecaene?
The InChIKey is FRVNNTPZDLZTHH-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H24N3/c1-5-19-13-21-7-2-8-22-15-24-10-4-12-26-16-25-11-3-9-23-14-20(6-1)27(19)17-28(30(23)25,31(24)26)18-29(21)22/h1-12H,13-18H2/q+3/t28-/m0/s1.
What are the key properties of (1S)-3,29,31-triazoniaoctacyclo[14.12.1.11,10.14,26.03,8.020,29.022,27.014,31]hentriaconta-3,5,7,10(31),11,13,16,18,20(29),22,24,26-dodecaene?
(1S)-3,29,31-triazoniaoctacyclo[14.12.1.11,10.14,26.03,8.020,29.022,27.014,31]hentriaconta-3,5,7,10(31),11,13,16,18,20(29),22,24,26-dodecaene has a molecular weight of 402.52 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,29,31-triazoniaoctacyclo[14.12.1.11,10.14,26.03,8.020,29.022,27.014,31]hentriaconta-3,5,7,10(31),11,13,16,18,20(29),22,24,26-dodecaene is sourced from PubChem (CID 58640790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).