1-N,2-N,4-trimethyl-3,6-bis[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine

C23H32N2 — CID 20762104

IUPAC1-N,2-N,4-trimethyl-3,6-bis[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
SMILESC/N=C1/C(/C(C)=C/C=C(C)C)=C(C)C=C(/C(C)=C/C=C(C)C)/C1=N\C
InChIInChI=1S/C23H32N2/c1-15(2)10-12-17(5)20-14-19(7)21(18(6)13-11-16(3)4)23(25-9)22(20)24-8/h10-14H,1-9H3/b17-12+,18-13+,24-22+,25-23-
InChIKeyREYATAGBNVTKLT-AOGPPVCCSA-N
MW336.52 g/mol
LogP6.21
Rot. Bonds4

About 1-N,2-N,4-trimethyl-3,6-bis[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine

1-N,2-N,4-trimethyl-3,6-bis[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine (PubChem CID 20762104) has the molecular formula C23H32N2 and a molecular weight of 336.52 g/mol. Its IUPAC name is 1-N,2-N,4-trimethyl-3,6-bis[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N,4-trimethyl-3,6-bis[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
PubChem CID20762104
Molecular FormulaC23H32N2
Molecular Weight336.52 g/mol
Exact Mass336.26
IUPAC Name1-N,2-N,4-trimethyl-3,6-bis[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
SMILESC/N=C1/C(/C(C)=C/C=C(C)C)=C(C)C=C(/C(C)=C/C=C(C)C)/C1=N\C
InChIInChI=1S/C23H32N2/c1-15(2)10-12-17(5)20-14-19(7)21(18(6)13-11-16(3)4)23(25-9)22(20)24-8/h10-14H,1-9H3/b17-12+,18-13+,24-22+,25-23-
InChIKeyREYATAGBNVTKLT-AOGPPVCCSA-N
XLogP6.21
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 56.21
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': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,4-trimethyl-3,6-bis[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 1-N,2-N,4-trimethyl-3,6-bis[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine (CID 20762104) is 1-N,2-N,4-trimethyl-3,6-bis[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 1-N,2-N,4-trimethyl-3,6-bis[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 1-N,2-N,4-trimethyl-3,6-bis[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine is C/N=C1/C(/C(C)=C/C=C(C)C)=C(C)C=C(/C(C)=C/C=C(C)C)/C1=N\C.
What is the InChIKey of 1-N,2-N,4-trimethyl-3,6-bis[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is REYATAGBNVTKLT-AOGPPVCCSA-N. The full InChI is InChI=1S/C23H32N2/c1-15(2)10-12-17(5)20-14-19(7)21(18(6)13-11-16(3)4)23(25-9)22(20)24-8/h10-14H,1-9H3/b17-12+,18-13+,24-22+,25-23-.
What are the key properties of 1-N,2-N,4-trimethyl-3,6-bis[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine?
1-N,2-N,4-trimethyl-3,6-bis[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 336.52 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,4-trimethyl-3,6-bis[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 20762104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).