31-dodecyl-32-methyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,28,35,41-octaene

C55H63N — CID 123912133

IUPAC31-dodecyl-32-methyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,28,35,41-octaene
SMILESCCCCCCCCCCCCC1N(C)CC23C4=C5C=CC6C7C5=C2C2C5=C7C7C6C=CC6C8CCC9C%10CCC%11=C(C=C4)C13C1=C%11C%10C3C(C12)C5C(C67)C8C93
InChIInChI=1S/C55H63N/c1-3-4-5-6-7-8-9-10-11-12-13-35-55-34-23-22-33-31-20-18-29-27-16-14-25-26-15-17-28-30-19-21-32(34)43-41(30)46-39(28)37(26)44-36(25)38(27)45-40(29)42(31)52(54(33,55)24-56(35)2)50-48(45)47(44)49(46)51(50)53(43)55/h14,16,18,20,22-23,25-30,35-41,44,46-47,49-51H,3-13,15,17,19,21,24H2,1-2H3
InChIKeyCUHHRYBLGWMPIU-UHFFFAOYSA-N
MW738.12 g/mol
LogP11.61
Rot. Bonds11

About 31-dodecyl-32-methyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,28,35,41-octaene

31-dodecyl-32-methyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,28,35,41-octaene (PubChem CID 123912133) has the molecular formula C55H63N and a molecular weight of 738.12 g/mol. Its IUPAC name is 31-dodecyl-32-methyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,28,35,41-octaene.

Molecular Properties

Compound Name31-dodecyl-32-methyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,28,35,41-octaene
PubChem CID123912133
Molecular FormulaC55H63N
Molecular Weight738.12 g/mol
Exact Mass737.50
IUPAC Name31-dodecyl-32-methyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,28,35,41-octaene
SMILESCCCCCCCCCCCCC1N(C)CC23C4=C5C=CC6C7C5=C2C2C5=C7C7C6C=CC6C8CCC9C%10CCC%11=C(C=C4)C13C1=C%11C%10C3C(C12)C5C(C67)C8C93
InChIInChI=1S/C55H63N/c1-3-4-5-6-7-8-9-10-11-12-13-35-55-34-23-22-33-31-20-18-29-27-16-14-25-26-15-17-28-30-19-21-32(34)43-41(30)46-39(28)37(26)44-36(25)38(27)45-40(29)42(31)52(54(33,55)24-56(35)2)50-48(45)47(44)49(46)51(50)53(43)55/h14,16,18,20,22-23,25-30,35-41,44,46-47,49-51H,3-13,15,17,19,21,24H2,1-2H3
InChIKeyCUHHRYBLGWMPIU-UHFFFAOYSA-N
XLogP11.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.12
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 31-dodecyl-32-methyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,28,35,41-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 31-dodecyl-32-methyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,28,35,41-octaene?
The IUPAC name of 31-dodecyl-32-methyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,28,35,41-octaene (CID 123912133) is 31-dodecyl-32-methyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,28,35,41-octaene.
What is the SMILES notation for 31-dodecyl-32-methyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,28,35,41-octaene?
The canonical SMILES for 31-dodecyl-32-methyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,28,35,41-octaene is CCCCCCCCCCCCC1N(C)CC23C4=C5C=CC6C7C5=C2C2C5=C7C7C6C=CC6C8CCC9C%10CCC%11=C(C=C4)C13C1=C%11C%10C3C(C12)C5C(C67)C8C93.
What is the InChIKey of 31-dodecyl-32-methyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,28,35,41-octaene?
The InChIKey is CUHHRYBLGWMPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63N/c1-3-4-5-6-7-8-9-10-11-12-13-35-55-34-23-22-33-31-20-18-29-27-16-14-25-26-15-17-28-30-19-21-32(34)43-41(30)46-39(28)37(26)44-36(25)38(27)45-40(29)42(31)52(54(33,55)24-56(35)2)50-48(45)47(44)49(46)51(50)53(43)55/h14,16,18,20,22-23,25-30,35-41,44,46-47,49-51H,3-13,15,17,19,21,24H2,1-2H3.
What are the key properties of 31-dodecyl-32-methyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,28,35,41-octaene?
31-dodecyl-32-methyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,28,35,41-octaene has a molecular weight of 738.12 g/mol, XLogP of 11.61, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 31-dodecyl-32-methyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,28,35,41-octaene is sourced from PubChem (CID 123912133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).