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-2,12,14,16,18,35,41-heptaene

C55H65N — CID 91289313

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-2,12,14,16,18,35,41-heptaene
SMILESCCCCCCCCCCCCC1N(C)CC23C4=C5C=CC6C7C5=C2C2C5=C7C7C6C=CC6C8CCC9C%10CCC%11=C(C=C4)C13C1C%11C%10C3C9C8C(C5C3C21)C67
InChIInChI=1S/C55H65N/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/h14,16,18,20,22-23,25-30,35-41,43-44,46-47,49-51,53H,3-13,15,17,19,21,24H2,1-2H3
InChIKeyVYXQSDDDZIEGFQ-UHFFFAOYSA-N
MW740.13 g/mol
LogP11.54
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-2,12,14,16,18,35,41-heptaene

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-2,12,14,16,18,35,41-heptaene (PubChem CID 91289313) has the molecular formula C55H65N and a molecular weight of 740.13 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-2,12,14,16,18,35,41-heptaene.

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-2,12,14,16,18,35,41-heptaene
PubChem CID91289313
Molecular FormulaC55H65N
Molecular Weight740.13 g/mol
Exact Mass739.51
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-2,12,14,16,18,35,41-heptaene
SMILESCCCCCCCCCCCCC1N(C)CC23C4=C5C=CC6C7C5=C2C2C5=C7C7C6C=CC6C8CCC9C%10CCC%11=C(C=C4)C13C1C%11C%10C3C9C8C(C5C3C21)C67
InChIInChI=1S/C55H65N/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/h14,16,18,20,22-23,25-30,35-41,43-44,46-47,49-51,53H,3-13,15,17,19,21,24H2,1-2H3
InChIKeyVYXQSDDDZIEGFQ-UHFFFAOYSA-N
XLogP11.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.13
LogP ≤ 511.54
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-2,12,14,16,18,35,41-heptaene 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-2,12,14,16,18,35,41-heptaene?
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-2,12,14,16,18,35,41-heptaene (CID 91289313) 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-2,12,14,16,18,35,41-heptaene.
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-2,12,14,16,18,35,41-heptaene?
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-2,12,14,16,18,35,41-heptaene is CCCCCCCCCCCCC1N(C)CC23C4=C5C=CC6C7C5=C2C2C5=C7C7C6C=CC6C8CCC9C%10CCC%11=C(C=C4)C13C1C%11C%10C3C9C8C(C5C3C21)C67.
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-2,12,14,16,18,35,41-heptaene?
The InChIKey is VYXQSDDDZIEGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H65N/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/h14,16,18,20,22-23,25-30,35-41,43-44,46-47,49-51,53H,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-2,12,14,16,18,35,41-heptaene?
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-2,12,14,16,18,35,41-heptaene has a molecular weight of 740.13 g/mol, XLogP of 11.54, 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-2,12,14,16,18,35,41-heptaene is sourced from PubChem (CID 91289313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).