14,32-dioctyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene

C46H48N4O2 — CID 15152548

IUPAC14,32-dioctyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene
SMILESCCCCCCCCn1c2ccccc2c2cc3c(cc21)Oc1cc2c(cc1=N3)Oc1cc3c(cc1N=2)c1ccccc1n3CCCCCCCC
InChIInChI=1S/C46H48N4O2/c1-3-5-7-9-11-17-23-49-39-21-15-13-19-31(39)33-25-35-45(29-41(33)49)51-43-27-38-44(28-37(43)47-35)52-46-30-42-34(26-36(46)48-38)32-20-14-16-22-40(32)50(42)24-18-12-10-8-6-4-2/h13-16,19-22,25-30H,3-12,17-18,23-24H2,1-2H3
InChIKeyWRAAEYGBXMMDHM-UHFFFAOYSA-N
MW688.92 g/mol
LogP12.74
Rot. Bonds14

About 14,32-dioctyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene

14,32-dioctyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene (PubChem CID 15152548) has the molecular formula C46H48N4O2 and a molecular weight of 688.92 g/mol. Its IUPAC name is 14,32-dioctyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene.

Molecular Properties

Compound Name14,32-dioctyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene
PubChem CID15152548
Molecular FormulaC46H48N4O2
Molecular Weight688.92 g/mol
Exact Mass688.38
IUPAC Name14,32-dioctyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene
SMILESCCCCCCCCn1c2ccccc2c2cc3c(cc21)Oc1cc2c(cc1=N3)Oc1cc3c(cc1N=2)c1ccccc1n3CCCCCCCC
InChIInChI=1S/C46H48N4O2/c1-3-5-7-9-11-17-23-49-39-21-15-13-19-31(39)33-25-35-45(29-41(33)49)51-43-27-38-44(28-37(43)47-35)52-46-30-42-34(26-36(46)48-38)32-20-14-16-22-40(32)50(42)24-18-12-10-8-6-4-2/h13-16,19-22,25-30H,3-12,17-18,23-24H2,1-2H3
InChIKeyWRAAEYGBXMMDHM-UHFFFAOYSA-N
XLogP12.74
TPSA53.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.92
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 14,32-dioctyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,32-dioctyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene?
The IUPAC name of 14,32-dioctyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene (CID 15152548) is 14,32-dioctyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene.
What is the SMILES notation for 14,32-dioctyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene?
The canonical SMILES for 14,32-dioctyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene is CCCCCCCCn1c2ccccc2c2cc3c(cc21)Oc1cc2c(cc1=N3)Oc1cc3c(cc1N=2)c1ccccc1n3CCCCCCCC.
What is the InChIKey of 14,32-dioctyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene?
The InChIKey is WRAAEYGBXMMDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N4O2/c1-3-5-7-9-11-17-23-49-39-21-15-13-19-31(39)33-25-35-45(29-41(33)49)51-43-27-38-44(28-37(43)47-35)52-46-30-42-34(26-36(46)48-38)32-20-14-16-22-40(32)50(42)24-18-12-10-8-6-4-2/h13-16,19-22,25-30H,3-12,17-18,23-24H2,1-2H3.
What are the key properties of 14,32-dioctyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene?
14,32-dioctyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene has a molecular weight of 688.92 g/mol, XLogP of 12.74, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14,32-dioctyl-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene is sourced from PubChem (CID 15152548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).