19,21-dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine

C49H95N — CID 54130774

IUPAC19,21-dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine
SMILES[H]N=C(C(C)(CCCCCCCCC=CCCCCCCCC)CC(C)C)C(C)(CCCCCCCCC=CCCCCCCCC)CC(C)C
InChIInChI=1S/C49H95N/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(7,43-45(3)4)47(50)49(8,44-46(5)6)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h23-26,45-46,50H,9-22,27-44H2,1-8H3
InChIKeyNUEVRJTYSBAIIX-UHFFFAOYSA-N
MW698.31 g/mol
LogP17.97
Rot. Bonds38

About 19,21-dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine

19,21-dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine (PubChem CID 54130774) has the molecular formula C49H95N and a molecular weight of 698.31 g/mol. Its IUPAC name is 19,21-dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine.

Molecular Properties

Compound Name19,21-dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine
PubChem CID54130774
Molecular FormulaC49H95N
Molecular Weight698.31 g/mol
Exact Mass697.75
IUPAC Name19,21-dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine
SMILES[H]N=C(C(C)(CCCCCCCCC=CCCCCCCCC)CC(C)C)C(C)(CCCCCCCCC=CCCCCCCCC)CC(C)C
InChIInChI=1S/C49H95N/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(7,43-45(3)4)47(50)49(8,44-46(5)6)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h23-26,45-46,50H,9-22,27-44H2,1-8H3
InChIKeyNUEVRJTYSBAIIX-UHFFFAOYSA-N
XLogP17.97
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.31
LogP ≤ 517.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Cyclohex-2-en-1-yl-2,4-dimethylhexan-3-imine
CID 58555275
(4R)-2-[(1S)-cyclohex-2-en-1-yl]-2,4-dimethylhexan-3-imine
CID 87279105
(4S)-2-cyclohex-2-en-1-yl-2,4-dimethylhexan-3-imine
CID 87279106
(9Z,30Z)-19,21-dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine
CID 88658812
(2S)-1-cyclohex-3-en-1-yl-2-methylbutan-1-imine
CID 89058429
(4E)-5-ethyl-7,9,13,16-tetramethyl-8-methylideneheptadeca-4,11,13-trien-2-imine
CID 90720795
4-Ethyl-4,8-dimethyl-1-[2-methyl-2-(4-methylpent-3-enyl)cyclobutylidene]nonan-5-imine
CID 90813962
4-(2,2,3,4-Tetramethylpentyl)cyclohex-2-en-1-imine
CID 91445250
(3R)-3,5,5-trimethyl-1-(2-methylcycloprop-2-en-1-yl)hexan-2-imine
CID 121480625
4,6,6-Trimethyl-2-(6-methylhept-4-enyl)cyclohex-2-en-1-imine
CID 123177243
5-Methyl-5-propyldodeca-7,9-dien-2-imine
CID 123199203
3,9,10,13-Tetramethyl-6-methylidene-8-(5,5,6-trimethylheptan-2-yl)pentadeca-2,13-dien-7-imine
CID 123216111

Frequently Asked Questions

What is the IUPAC name of 19,21-dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine?
The IUPAC name of 19,21-dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine (CID 54130774) is 19,21-dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine.
What is the SMILES notation for 19,21-dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine?
The canonical SMILES for 19,21-dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine is [H]N=C(C(C)(CCCCCCCCC=CCCCCCCCC)CC(C)C)C(C)(CCCCCCCCC=CCCCCCCCC)CC(C)C.
What is the InChIKey of 19,21-dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine?
The InChIKey is NUEVRJTYSBAIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H95N/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(7,43-45(3)4)47(50)49(8,44-46(5)6)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h23-26,45-46,50H,9-22,27-44H2,1-8H3.
What are the key properties of 19,21-dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine?
19,21-dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine has a molecular weight of 698.31 g/mol, XLogP of 17.97, 38 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19,21-dimethyl-19,21-bis(2-methylpropyl)nonatriaconta-9,30-dien-20-imine is sourced from PubChem (CID 54130774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).