20-methyl-19-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

C52H67N — CID 123928399

IUPAC20-methyl-19-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
SMILESCCCCCCCCCC1N(C)CC23C4=C5CCC6C7CCC8C9CCC%10C%11CCC%12=C(C=C4)C12C1C%12C%11C2C%10C9C4C8C7C7C6C5C3C3C7C4C2C31
InChIInChI=1S/C52H67N/c1-3-4-5-6-7-8-9-10-32-52-31-20-19-30-28-17-15-26-24-13-11-22-23-12-14-25-27-16-18-29(31)40-38(27)43-36(25)34(23)41-33(22)35(24)42-37(26)39(28)49(51(30,52)21-53(32)2)47-45(42)44(41)46(43)48(47)50(40)52/h19-20,22-27,32-50H,3-18,21H2,1-2H3
InChIKeyKAOHLKIEBVPESO-UHFFFAOYSA-N
MW706.11 g/mol
LogP10.69
Rot. Bonds8

About 20-methyl-19-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-methyl-19-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 123928399) has the molecular formula C52H67N and a molecular weight of 706.11 g/mol. Its IUPAC name is 20-methyl-19-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-methyl-19-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 CID123928399
Molecular FormulaC52H67N
Molecular Weight706.11 g/mol
Exact Mass705.53
IUPAC Name20-methyl-19-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
SMILESCCCCCCCCCC1N(C)CC23C4=C5CCC6C7CCC8C9CCC%10C%11CCC%12=C(C=C4)C12C1C%12C%11C2C%10C9C4C8C7C7C6C5C3C3C7C4C2C31
InChIInChI=1S/C52H67N/c1-3-4-5-6-7-8-9-10-32-52-31-20-19-30-28-17-15-26-24-13-11-22-23-12-14-25-27-16-18-29(31)40-38(27)43-36(25)34(23)41-33(22)35(24)42-37(26)39(28)49(51(30,52)21-53(32)2)47-45(42)44(41)46(43)48(47)50(40)52/h19-20,22-27,32-50H,3-18,21H2,1-2H3
InChIKeyKAOHLKIEBVPESO-UHFFFAOYSA-N
XLogP10.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.11
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 20-methyl-19-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-methyl-19-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-methyl-19-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 123928399) is 20-methyl-19-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-methyl-19-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-methyl-19-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 CCCCCCCCCC1N(C)CC23C4=C5CCC6C7CCC8C9CCC%10C%11CCC%12=C(C=C4)C12C1C%12C%11C2C%10C9C4C8C7C7C6C5C3C3C7C4C2C31.
What is the InChIKey of 20-methyl-19-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 KAOHLKIEBVPESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H67N/c1-3-4-5-6-7-8-9-10-32-52-31-20-19-30-28-17-15-26-24-13-11-22-23-12-14-25-27-16-18-29(31)40-38(27)43-36(25)34(23)41-33(22)35(24)42-37(26)39(28)49(51(30,52)21-53(32)2)47-45(42)44(41)46(43)48(47)50(40)52/h19-20,22-27,32-50H,3-18,21H2,1-2H3.
What are the key properties of 20-methyl-19-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-methyl-19-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 706.11 g/mol, XLogP of 10.69, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-19-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 123928399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).