20-nonyl-20-azaheptadecacyclo[30.10.1.02,31.05,30.06,28.09,27.010,25.013,24.014,22.017,40.018,22.018,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-13,15,17(40)-triene

C51H65N — CID 123227353

IUPAC20-nonyl-20-azaheptadecacyclo[30.10.1.02,31.05,30.06,28.09,27.010,25.013,24.014,22.017,40.018,22.018,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-13,15,17(40)-triene
SMILESCCCCCCCCCN1CC23C4=C5CCC6C7CCC8C9CCC%10C%11CCC%12=C(C=C4)C2(C1)C1C%12C%11C2C%10C9C4C8C7C7C6C5C3C3C7C4C2C31
InChIInChI=1S/C51H65N/c1-2-3-4-5-6-7-8-19-52-20-50-30-17-18-31-29-16-14-27-25-12-10-23-22-9-11-24-26-13-15-28(30)38-36(26)41-34(24)32(22)40-33(23)35(25)42-37(27)39(29)49(51(31,50)21-52)47-45(42)43(40)44(41)46(47)48(38)50/h17-18,22-27,32-49H,2-16,19-21H2,1H3
InChIKeyGSYOLRPNVXCVIE-UHFFFAOYSA-N
MW692.09 g/mol
LogP10.30
Rot. Bonds8

About 20-nonyl-20-azaheptadecacyclo[30.10.1.02,31.05,30.06,28.09,27.010,25.013,24.014,22.017,40.018,22.018,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-13,15,17(40)-triene

20-nonyl-20-azaheptadecacyclo[30.10.1.02,31.05,30.06,28.09,27.010,25.013,24.014,22.017,40.018,22.018,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-13,15,17(40)-triene (PubChem CID 123227353) has the molecular formula C51H65N and a molecular weight of 692.09 g/mol. Its IUPAC name is 20-nonyl-20-azaheptadecacyclo[30.10.1.02,31.05,30.06,28.09,27.010,25.013,24.014,22.017,40.018,22.018,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-13,15,17(40)-triene.

Molecular Properties

Compound Name20-nonyl-20-azaheptadecacyclo[30.10.1.02,31.05,30.06,28.09,27.010,25.013,24.014,22.017,40.018,22.018,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-13,15,17(40)-triene
PubChem CID123227353
Molecular FormulaC51H65N
Molecular Weight692.09 g/mol
Exact Mass691.51
IUPAC Name20-nonyl-20-azaheptadecacyclo[30.10.1.02,31.05,30.06,28.09,27.010,25.013,24.014,22.017,40.018,22.018,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-13,15,17(40)-triene
SMILESCCCCCCCCCN1CC23C4=C5CCC6C7CCC8C9CCC%10C%11CCC%12=C(C=C4)C2(C1)C1C%12C%11C2C%10C9C4C8C7C7C6C5C3C3C7C4C2C31
InChIInChI=1S/C51H65N/c1-2-3-4-5-6-7-8-19-52-20-50-30-17-18-31-29-16-14-27-25-12-10-23-22-9-11-24-26-13-15-28(30)38-36(26)41-34(24)32(22)40-33(23)35(25)42-37(27)39(29)49(51(31,50)21-52)47-45(42)43(40)44(41)46(47)48(38)50/h17-18,22-27,32-49H,2-16,19-21H2,1H3
InChIKeyGSYOLRPNVXCVIE-UHFFFAOYSA-N
XLogP10.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.09
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 20-nonyl-20-azaheptadecacyclo[30.10.1.02,31.05,30.06,28.09,27.010,25.013,24.014,22.017,40.018,22.018,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-13,15,17(40)-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-nonyl-20-azaheptadecacyclo[30.10.1.02,31.05,30.06,28.09,27.010,25.013,24.014,22.017,40.018,22.018,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-13,15,17(40)-triene?
The IUPAC name of 20-nonyl-20-azaheptadecacyclo[30.10.1.02,31.05,30.06,28.09,27.010,25.013,24.014,22.017,40.018,22.018,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-13,15,17(40)-triene (CID 123227353) is 20-nonyl-20-azaheptadecacyclo[30.10.1.02,31.05,30.06,28.09,27.010,25.013,24.014,22.017,40.018,22.018,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-13,15,17(40)-triene.
What is the SMILES notation for 20-nonyl-20-azaheptadecacyclo[30.10.1.02,31.05,30.06,28.09,27.010,25.013,24.014,22.017,40.018,22.018,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-13,15,17(40)-triene?
The canonical SMILES for 20-nonyl-20-azaheptadecacyclo[30.10.1.02,31.05,30.06,28.09,27.010,25.013,24.014,22.017,40.018,22.018,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-13,15,17(40)-triene is CCCCCCCCCN1CC23C4=C5CCC6C7CCC8C9CCC%10C%11CCC%12=C(C=C4)C2(C1)C1C%12C%11C2C%10C9C4C8C7C7C6C5C3C3C7C4C2C31.
What is the InChIKey of 20-nonyl-20-azaheptadecacyclo[30.10.1.02,31.05,30.06,28.09,27.010,25.013,24.014,22.017,40.018,22.018,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-13,15,17(40)-triene?
The InChIKey is GSYOLRPNVXCVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H65N/c1-2-3-4-5-6-7-8-19-52-20-50-30-17-18-31-29-16-14-27-25-12-10-23-22-9-11-24-26-13-15-28(30)38-36(26)41-34(24)32(22)40-33(23)35(25)42-37(27)39(29)49(51(31,50)21-52)47-45(42)43(40)44(41)46(47)48(38)50/h17-18,22-27,32-49H,2-16,19-21H2,1H3.
What are the key properties of 20-nonyl-20-azaheptadecacyclo[30.10.1.02,31.05,30.06,28.09,27.010,25.013,24.014,22.017,40.018,22.018,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-13,15,17(40)-triene?
20-nonyl-20-azaheptadecacyclo[30.10.1.02,31.05,30.06,28.09,27.010,25.013,24.014,22.017,40.018,22.018,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-13,15,17(40)-triene has a molecular weight of 692.09 g/mol, XLogP of 10.30, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 20-nonyl-20-azaheptadecacyclo[30.10.1.02,31.05,30.06,28.09,27.010,25.013,24.014,22.017,40.018,22.018,38.023,36.026,35.029,34.033,37.039,43]tritetraconta-13,15,17(40)-triene is sourced from PubChem (CID 123227353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).