N-[[4-(3,6-dimethylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-5,6,6-triethyl-3,7-dimethyloctan-2-imine

C31H51N — CID 123401859

IUPACN-[[4-(3,6-dimethylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-5,6,6-triethyl-3,7-dimethyloctan-2-imine
SMILESCCC(CC(C)/C(C)=N/CC1C=CC(C2C=C(C)C=CC2C)=CC1)C(CC)(CC)C(C)C
InChIInChI=1S/C31H51N/c1-10-29(31(11-2,12-3)22(4)5)20-25(8)26(9)32-21-27-15-17-28(18-16-27)30-19-23(6)13-14-24(30)7/h13-15,17-19,22,24-25,27,29-30H,10-12,16,20-21H2,1-9H3/b32-26+
InChIKeyHNSLKCHWEVBAAO-HMZBKAONSA-N
MW437.76 g/mol
LogP9.23
Rot. Bonds11

About N-[[4-(3,6-dimethylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-5,6,6-triethyl-3,7-dimethyloctan-2-imine

N-[[4-(3,6-dimethylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-5,6,6-triethyl-3,7-dimethyloctan-2-imine (PubChem CID 123401859) has the molecular formula C31H51N and a molecular weight of 437.76 g/mol. Its IUPAC name is N-[[4-(3,6-dimethylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-5,6,6-triethyl-3,7-dimethyloctan-2-imine.

Molecular Properties

Compound NameN-[[4-(3,6-dimethylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-5,6,6-triethyl-3,7-dimethyloctan-2-imine
PubChem CID123401859
Molecular FormulaC31H51N
Molecular Weight437.76 g/mol
Exact Mass437.40
IUPAC NameN-[[4-(3,6-dimethylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-5,6,6-triethyl-3,7-dimethyloctan-2-imine
SMILESCCC(CC(C)/C(C)=N/CC1C=CC(C2C=C(C)C=CC2C)=CC1)C(CC)(CC)C(C)C
InChIInChI=1S/C31H51N/c1-10-29(31(11-2,12-3)22(4)5)20-25(8)26(9)32-21-27-15-17-28(18-16-27)30-19-23(6)13-14-24(30)7/h13-15,17-19,22,24-25,27,29-30H,10-12,16,20-21H2,1-9H3/b32-26+
InChIKeyHNSLKCHWEVBAAO-HMZBKAONSA-N
XLogP9.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.76
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[[4-(3,6-dimethylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-5,6,6-triethyl-3,7-dimethyloctan-2-imine with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,6-dimethylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-5,6,6-triethyl-3,7-dimethyloctan-2-imine?
The IUPAC name of N-[[4-(3,6-dimethylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-5,6,6-triethyl-3,7-dimethyloctan-2-imine (CID 123401859) is N-[[4-(3,6-dimethylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-5,6,6-triethyl-3,7-dimethyloctan-2-imine.
What is the SMILES notation for N-[[4-(3,6-dimethylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-5,6,6-triethyl-3,7-dimethyloctan-2-imine?
The canonical SMILES for N-[[4-(3,6-dimethylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-5,6,6-triethyl-3,7-dimethyloctan-2-imine is CCC(CC(C)/C(C)=N/CC1C=CC(C2C=C(C)C=CC2C)=CC1)C(CC)(CC)C(C)C.
What is the InChIKey of N-[[4-(3,6-dimethylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-5,6,6-triethyl-3,7-dimethyloctan-2-imine?
The InChIKey is HNSLKCHWEVBAAO-HMZBKAONSA-N. The full InChI is InChI=1S/C31H51N/c1-10-29(31(11-2,12-3)22(4)5)20-25(8)26(9)32-21-27-15-17-28(18-16-27)30-19-23(6)13-14-24(30)7/h13-15,17-19,22,24-25,27,29-30H,10-12,16,20-21H2,1-9H3/b32-26+.
What are the key properties of N-[[4-(3,6-dimethylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-5,6,6-triethyl-3,7-dimethyloctan-2-imine?
N-[[4-(3,6-dimethylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-5,6,6-triethyl-3,7-dimethyloctan-2-imine has a molecular weight of 437.76 g/mol, XLogP of 9.23, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,6-dimethylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-5,6,6-triethyl-3,7-dimethyloctan-2-imine is sourced from PubChem (CID 123401859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).