2,7-ditert-butyl-5-[(1E,3Z)-3-[(ethylideneamino)methyl]hexa-1,3-dienyl]cyclohepta-1,4,6-trien-1-amine

C24H38N2 — CID 142854977

IUPAC2,7-ditert-butyl-5-[(1E,3Z)-3-[(ethylideneamino)methyl]hexa-1,3-dienyl]cyclohepta-1,4,6-trien-1-amine
SMILESC/C=N/CC(=C\CC)/C=C/C1=CCC(C(C)(C)C)=C(N)C(C(C)(C)C)=C1
InChIInChI=1S/C24H38N2/c1-9-11-19(17-26-10-2)13-12-18-14-15-20(23(3,4)5)22(25)21(16-18)24(6,7)8/h10-14,16H,9,15,17,25H2,1-8H3/b13-12+,19-11-,26-10+
InChIKeyIQFVXTNGLNNJNV-NUQWRDBGSA-N
MW354.58 g/mol
LogP6.53
Rot. Bonds5

About 2,7-ditert-butyl-5-[(1E,3Z)-3-[(ethylideneamino)methyl]hexa-1,3-dienyl]cyclohepta-1,4,6-trien-1-amine

2,7-ditert-butyl-5-[(1E,3Z)-3-[(ethylideneamino)methyl]hexa-1,3-dienyl]cyclohepta-1,4,6-trien-1-amine (PubChem CID 142854977) has the molecular formula C24H38N2 and a molecular weight of 354.58 g/mol. Its IUPAC name is 2,7-ditert-butyl-5-[(1E,3Z)-3-[(ethylideneamino)methyl]hexa-1,3-dienyl]cyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name2,7-ditert-butyl-5-[(1E,3Z)-3-[(ethylideneamino)methyl]hexa-1,3-dienyl]cyclohepta-1,4,6-trien-1-amine
PubChem CID142854977
Molecular FormulaC24H38N2
Molecular Weight354.58 g/mol
Exact Mass354.30
IUPAC Name2,7-ditert-butyl-5-[(1E,3Z)-3-[(ethylideneamino)methyl]hexa-1,3-dienyl]cyclohepta-1,4,6-trien-1-amine
SMILESC/C=N/CC(=C\CC)/C=C/C1=CCC(C(C)(C)C)=C(N)C(C(C)(C)C)=C1
InChIInChI=1S/C24H38N2/c1-9-11-19(17-26-10-2)13-12-18-14-15-20(23(3,4)5)22(25)21(16-18)24(6,7)8/h10-14,16H,9,15,17,25H2,1-8H3/b13-12+,19-11-,26-10+
InChIKeyIQFVXTNGLNNJNV-NUQWRDBGSA-N
XLogP6.53
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2,7-ditert-butyl-5-[(1E,3Z)-3-[(ethylideneamino)methyl]hexa-1,3-dienyl]cyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 2,7-ditert-butyl-5-[(1E,3Z)-3-[(ethylideneamino)methyl]hexa-1,3-dienyl]cyclohepta-1,4,6-trien-1-amine (CID 142854977) is 2,7-ditert-butyl-5-[(1E,3Z)-3-[(ethylideneamino)methyl]hexa-1,3-dienyl]cyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 2,7-ditert-butyl-5-[(1E,3Z)-3-[(ethylideneamino)methyl]hexa-1,3-dienyl]cyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 2,7-ditert-butyl-5-[(1E,3Z)-3-[(ethylideneamino)methyl]hexa-1,3-dienyl]cyclohepta-1,4,6-trien-1-amine is C/C=N/CC(=C\CC)/C=C/C1=CCC(C(C)(C)C)=C(N)C(C(C)(C)C)=C1.
What is the InChIKey of 2,7-ditert-butyl-5-[(1E,3Z)-3-[(ethylideneamino)methyl]hexa-1,3-dienyl]cyclohepta-1,4,6-trien-1-amine?
The InChIKey is IQFVXTNGLNNJNV-NUQWRDBGSA-N. The full InChI is InChI=1S/C24H38N2/c1-9-11-19(17-26-10-2)13-12-18-14-15-20(23(3,4)5)22(25)21(16-18)24(6,7)8/h10-14,16H,9,15,17,25H2,1-8H3/b13-12+,19-11-,26-10+.
What are the key properties of 2,7-ditert-butyl-5-[(1E,3Z)-3-[(ethylideneamino)methyl]hexa-1,3-dienyl]cyclohepta-1,4,6-trien-1-amine?
2,7-ditert-butyl-5-[(1E,3Z)-3-[(ethylideneamino)methyl]hexa-1,3-dienyl]cyclohepta-1,4,6-trien-1-amine has a molecular weight of 354.58 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-5-[(1E,3Z)-3-[(ethylideneamino)methyl]hexa-1,3-dienyl]cyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 142854977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).