3-[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethyl-6-[(E,4E)-4-(3-methylbutan-2-ylidene)dec-2-en-2-yl]cyclohexa-3,5-diene-1,2-diimine

C40H66N2 — CID 88556143

IUPAC3-[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethyl-6-[(E,4E)-4-(3-methylbutan-2-ylidene)dec-2-en-2-yl]cyclohexa-3,5-diene-1,2-diimine
SMILESCCCCCCC(/C=C(\C)C1=CC=C(/C(C)=C/C(CCCCCC)=C(\C)C(C)(C)CC)C(=N/C)/C1=N/C)=C(/C)C(C)C
InChIInChI=1S/C40H66N2/c1-14-17-19-21-23-34(32(8)29(4)5)27-30(6)36-25-26-37(39(42-13)38(36)41-12)31(7)28-35(24-22-20-18-15-2)33(9)40(10,11)16-3/h25-29H,14-24H2,1-13H3/b30-27+,31-28+,34-32+,35-33+,41-38+,42-39-
InChIKeyVSBBIZUBSGXHAF-JPTNTURNSA-N
MW574.98 g/mol
LogP12.55
Rot. Bonds17

About 3-[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethyl-6-[(E,4E)-4-(3-methylbutan-2-ylidene)dec-2-en-2-yl]cyclohexa-3,5-diene-1,2-diimine

3-[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethyl-6-[(E,4E)-4-(3-methylbutan-2-ylidene)dec-2-en-2-yl]cyclohexa-3,5-diene-1,2-diimine (PubChem CID 88556143) has the molecular formula C40H66N2 and a molecular weight of 574.98 g/mol. Its IUPAC name is 3-[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethyl-6-[(E,4E)-4-(3-methylbutan-2-ylidene)dec-2-en-2-yl]cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name3-[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethyl-6-[(E,4E)-4-(3-methylbutan-2-ylidene)dec-2-en-2-yl]cyclohexa-3,5-diene-1,2-diimine
PubChem CID88556143
Molecular FormulaC40H66N2
Molecular Weight574.98 g/mol
Exact Mass574.52
IUPAC Name3-[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethyl-6-[(E,4E)-4-(3-methylbutan-2-ylidene)dec-2-en-2-yl]cyclohexa-3,5-diene-1,2-diimine
SMILESCCCCCCC(/C=C(\C)C1=CC=C(/C(C)=C/C(CCCCCC)=C(\C)C(C)(C)CC)C(=N/C)/C1=N/C)=C(/C)C(C)C
InChIInChI=1S/C40H66N2/c1-14-17-19-21-23-34(32(8)29(4)5)27-30(6)36-25-26-37(39(42-13)38(36)41-12)31(7)28-35(24-22-20-18-15-2)33(9)40(10,11)16-3/h25-29H,14-24H2,1-13H3/b30-27+,31-28+,34-32+,35-33+,41-38+,42-39-
InChIKeyVSBBIZUBSGXHAF-JPTNTURNSA-N
XLogP12.55
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.98
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethyl-6-[(E,4E)-4-(3-methylbutan-2-ylidene)dec-2-en-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 3-[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethyl-6-[(E,4E)-4-(3-methylbutan-2-ylidene)dec-2-en-2-yl]cyclohexa-3,5-diene-1,2-diimine (CID 88556143) is 3-[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethyl-6-[(E,4E)-4-(3-methylbutan-2-ylidene)dec-2-en-2-yl]cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 3-[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethyl-6-[(E,4E)-4-(3-methylbutan-2-ylidene)dec-2-en-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 3-[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethyl-6-[(E,4E)-4-(3-methylbutan-2-ylidene)dec-2-en-2-yl]cyclohexa-3,5-diene-1,2-diimine is CCCCCCC(/C=C(\C)C1=CC=C(/C(C)=C/C(CCCCCC)=C(\C)C(C)(C)CC)C(=N/C)/C1=N/C)=C(/C)C(C)C.
What is the InChIKey of 3-[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethyl-6-[(E,4E)-4-(3-methylbutan-2-ylidene)dec-2-en-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is VSBBIZUBSGXHAF-JPTNTURNSA-N. The full InChI is InChI=1S/C40H66N2/c1-14-17-19-21-23-34(32(8)29(4)5)27-30(6)36-25-26-37(39(42-13)38(36)41-12)31(7)28-35(24-22-20-18-15-2)33(9)40(10,11)16-3/h25-29H,14-24H2,1-13H3/b30-27+,31-28+,34-32+,35-33+,41-38+,42-39-.
What are the key properties of 3-[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethyl-6-[(E,4E)-4-(3-methylbutan-2-ylidene)dec-2-en-2-yl]cyclohexa-3,5-diene-1,2-diimine?
3-[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethyl-6-[(E,4E)-4-(3-methylbutan-2-ylidene)dec-2-en-2-yl]cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 574.98 g/mol, XLogP of 12.55, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethyl-6-[(E,4E)-4-(3-methylbutan-2-ylidene)dec-2-en-2-yl]cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 88556143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).