(16E)-5,12,21,28-tetrazoniaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene

C38H70N4+4 — CID 58298252

IUPAC(16E)-5,12,21,28-tetrazoniaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene
SMILESC1=C\C2CC[NH+](CC2)CC2CCC(CC2)C[NH+]2CCC(CC2)C2CC[NH+](CC2)CC2CCC(CC2)C[NH+]2CCC/1CC2
InChIInChI=1S/C38H66N4/c1-2-32-13-21-40(22-14-32)28-34-5-9-36(10-6-34)30-42-25-17-38(18-26-42)37-15-23-41(24-16-37)29-35-7-3-33(4-8-35)27-39-19-11-31(1)12-20-39/h1-2,31-38H,3-30H2/p+4/b2-1-
InChIKeyBIFCDQXDPNXALI-UPHRSURJSA-R
MW583.01 g/mol
LogP1.35
Rot. Bonds

About (16E)-5,12,21,28-tetrazoniaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene

(16E)-5,12,21,28-tetrazoniaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene (PubChem CID 58298252) has the molecular formula C38H70N4+4 and a molecular weight of 583.01 g/mol. Its IUPAC name is (16E)-5,12,21,28-tetrazoniaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene.

Molecular Properties

Compound Name(16E)-5,12,21,28-tetrazoniaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene
PubChem CID58298252
Molecular FormulaC38H70N4+4
Molecular Weight583.01 g/mol
Exact Mass582.56
IUPAC Name(16E)-5,12,21,28-tetrazoniaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene
SMILESC1=C\C2CC[NH+](CC2)CC2CCC(CC2)C[NH+]2CCC(CC2)C2CC[NH+](CC2)CC2CCC(CC2)C[NH+]2CCC/1CC2
InChIInChI=1S/C38H66N4/c1-2-32-13-21-40(22-14-32)28-34-5-9-36(10-6-34)30-42-25-17-38(18-26-42)37-15-23-41(24-16-37)29-35-7-3-33(4-8-35)27-39-19-11-31(1)12-20-39/h1-2,31-38H,3-30H2/p+4/b2-1-
InChIKeyBIFCDQXDPNXALI-UPHRSURJSA-R
XLogP1.35
TPSA17.76 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.01
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (16E)-5,12,21,28-tetrazoniaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene?
The IUPAC name of (16E)-5,12,21,28-tetrazoniaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene (CID 58298252) is (16E)-5,12,21,28-tetrazoniaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene.
What is the SMILES notation for (16E)-5,12,21,28-tetrazoniaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene?
The canonical SMILES for (16E)-5,12,21,28-tetrazoniaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene is C1=C\C2CC[NH+](CC2)CC2CCC(CC2)C[NH+]2CCC(CC2)C2CC[NH+](CC2)CC2CCC(CC2)C[NH+]2CCC/1CC2.
What is the InChIKey of (16E)-5,12,21,28-tetrazoniaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene?
The InChIKey is BIFCDQXDPNXALI-UPHRSURJSA-R. The full InChI is InChI=1S/C38H66N4/c1-2-32-13-21-40(22-14-32)28-34-5-9-36(10-6-34)30-42-25-17-38(18-26-42)37-15-23-41(24-16-37)29-35-7-3-33(4-8-35)27-39-19-11-31(1)12-20-39/h1-2,31-38H,3-30H2/p+4/b2-1-.
What are the key properties of (16E)-5,12,21,28-tetrazoniaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene?
(16E)-5,12,21,28-tetrazoniaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene has a molecular weight of 583.01 g/mol, XLogP of 1.35, 0 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-5,12,21,28-tetrazoniaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene is sourced from PubChem (CID 58298252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).