(8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,21,28-triaza-12-azoniahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene

C43H79N4+ — CID 143907223

IUPAC(8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,21,28-triaza-12-azoniahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene
SMILESCC1CCC(C(C)C)CN2CCC(CC2)C2CCN(CC2)CC2CC(C)(C)C(C[C@@H]2C)C[NH+]2CCC(/C=C/C3CCN(CC3)C1)CC2
InChIInChI=1S/C43H78N4/c1-33(2)40-10-7-34(3)29-44-19-11-36(12-20-44)8-9-37-13-21-47(22-14-37)32-42-27-35(4)41(28-43(42,5)6)31-46-25-17-39(18-26-46)38-15-23-45(30-40)24-16-38/h8-9,33-42H,7,10-32H2,1-6H3/p+1/b9-8+/t34?,35-,40?,41?,42?/m0/s1
InChIKeyXOWRGBOSWAOHFU-HFAXOAFASA-O
MW652.13 g/mol
LogP7.36
Rot. Bonds1

About (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,21,28-triaza-12-azoniahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene

(8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,21,28-triaza-12-azoniahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene (PubChem CID 143907223) has the molecular formula C43H79N4+ and a molecular weight of 652.13 g/mol. Its IUPAC name is (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,21,28-triaza-12-azoniahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene.

Molecular Properties

Compound Name(8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,21,28-triaza-12-azoniahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene
PubChem CID143907223
Molecular FormulaC43H79N4+
Molecular Weight652.13 g/mol
Exact Mass651.63
IUPAC Name(8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,21,28-triaza-12-azoniahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene
SMILESCC1CCC(C(C)C)CN2CCC(CC2)C2CCN(CC2)CC2CC(C)(C)C(C[C@@H]2C)C[NH+]2CCC(/C=C/C3CCN(CC3)C1)CC2
InChIInChI=1S/C43H78N4/c1-33(2)40-10-7-34(3)29-44-19-11-36(12-20-44)8-9-37-13-21-47(22-14-37)32-42-27-35(4)41(28-43(42,5)6)31-46-25-17-39(18-26-46)38-15-23-45(30-40)24-16-38/h8-9,33-42H,7,10-32H2,1-6H3/p+1/b9-8+/t34?,35-,40?,41?,42?/m0/s1
InChIKeyXOWRGBOSWAOHFU-HFAXOAFASA-O
XLogP7.36
TPSA14.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.13
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,21,28-triaza-12-azoniahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene with MolForge

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Related Compounds

(16E)-5,12,21,28-tetrazoniaheptacyclo[26.2.2.22,5.27,10.212,15.218,21.223,26]dotetracont-16-ene
CID 58298252
[5-[2-(4-Butan-2-ylcyclohexyl)ethenyl]piperidin-2-yl]-tri(piperidin-2-yl)silane
CID 140424778
ethane;1-[[4-[[4-[(E)-2-[1-(2-ethylpentyl)piperidin-4-yl]ethenyl]piperidin-1-yl]methyl]cyclohexyl]methyl]-4-(1-propylpiperidin-4-yl)piperidine
CID 143907231
ethane;(E)-N'-[[(3S)-4-ethyl-3-methylcyclohexyl]methyl]-N-[[(3S)-3-methyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-N'-propyloct-4-ene-1,8-diamine;propane
CID 143907233
5-[2-(4-Butan-2-ylcyclohexyl)ethenyl]-2-[tri(piperidin-2-yl)methyl]piperidine
CID 145832562
(8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,12,21,28-tetrazahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene
CID 143907224
1-[[4-[[4-[(E)-2-[1-(2-ethylpentyl)piperidin-4-yl]ethenyl]piperidin-1-yl]methyl]cyclohexyl]methyl]-4-(1-propylpiperidin-4-yl)piperidine
CID 143907232
(E)-N'-[[(3S)-4-ethyl-3-methylcyclohexyl]methyl]-N-[[(3S)-3-methyl-4-[[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-N'-propyloct-4-ene-1,8-diamine
CID 143907234

Frequently Asked Questions

What is the IUPAC name of (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,21,28-triaza-12-azoniahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene?
The IUPAC name of (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,21,28-triaza-12-azoniahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene (CID 143907223) is (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,21,28-triaza-12-azoniahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene.
What is the SMILES notation for (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,21,28-triaza-12-azoniahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene?
The canonical SMILES for (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,21,28-triaza-12-azoniahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene is CC1CCC(C(C)C)CN2CCC(CC2)C2CCN(CC2)CC2CC(C)(C)C(C[C@@H]2C)C[NH+]2CCC(/C=C/C3CCN(CC3)C1)CC2.
What is the InChIKey of (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,21,28-triaza-12-azoniahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene?
The InChIKey is XOWRGBOSWAOHFU-HFAXOAFASA-O. The full InChI is InChI=1S/C43H78N4/c1-33(2)40-10-7-34(3)29-44-19-11-36(12-20-44)8-9-37-13-21-47(22-14-37)32-42-27-35(4)41(28-43(42,5)6)31-46-25-17-39(18-26-46)38-15-23-45(30-40)24-16-38/h8-9,33-42H,7,10-32H2,1-6H3/p+1/b9-8+/t34?,35-,40?,41?,42?/m0/s1.
What are the key properties of (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,21,28-triaza-12-azoniahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene?
(8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,21,28-triaza-12-azoniahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene has a molecular weight of 652.13 g/mol, XLogP of 7.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,16E)-8,23,37,37-tetramethyl-26-propan-2-yl-5,21,28-triaza-12-azoniahexacyclo[26.2.2.22,5.27,10.212,15.218,21]tetracont-16-ene is sourced from PubChem (CID 143907223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).