1-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-2-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-N-(2-methylpropyl)propane-1,2-diamine

C28H40N2 — CID 145346182

IUPAC1-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-2-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-N-(2-methylpropyl)propane-1,2-diamine
SMILESC=CC1=CC=CC(C)(CN(CC(C)C)C(C)CNCC2=CC=C(C=C)C=CC2)C=C1
InChIInChI=1S/C28H40N2/c1-7-25-11-9-12-27(15-14-25)20-29-19-24(5)30(21-23(3)4)22-28(6)17-10-13-26(8-2)16-18-28/h7-11,13-18,23-24,29H,1-2,12,19-22H2,3-6H3
InChIKeyHGLRLTHPGSEZJS-UHFFFAOYSA-N
MW404.64 g/mol
LogP6.17
Rot. Bonds11

About 1-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-2-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-N-(2-methylpropyl)propane-1,2-diamine

1-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-2-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-N-(2-methylpropyl)propane-1,2-diamine (PubChem CID 145346182) has the molecular formula C28H40N2 and a molecular weight of 404.64 g/mol. Its IUPAC name is 1-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-2-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-N-(2-methylpropyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-2-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-N-(2-methylpropyl)propane-1,2-diamine
PubChem CID145346182
Molecular FormulaC28H40N2
Molecular Weight404.64 g/mol
Exact Mass404.32
IUPAC Name1-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-2-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-N-(2-methylpropyl)propane-1,2-diamine
SMILESC=CC1=CC=CC(C)(CN(CC(C)C)C(C)CNCC2=CC=C(C=C)C=CC2)C=C1
InChIInChI=1S/C28H40N2/c1-7-25-11-9-12-27(15-14-25)20-29-19-24(5)30(21-23(3)4)22-28(6)17-10-13-26(8-2)16-18-28/h7-11,13-18,23-24,29H,1-2,12,19-22H2,3-6H3
InChIKeyHGLRLTHPGSEZJS-UHFFFAOYSA-N
XLogP6.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-2-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-N-(2-methylpropyl)propane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-2-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-N-(2-methylpropyl)propane-1,2-diamine?
The IUPAC name of 1-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-2-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-N-(2-methylpropyl)propane-1,2-diamine (CID 145346182) is 1-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-2-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-N-(2-methylpropyl)propane-1,2-diamine.
What is the SMILES notation for 1-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-2-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-N-(2-methylpropyl)propane-1,2-diamine?
The canonical SMILES for 1-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-2-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-N-(2-methylpropyl)propane-1,2-diamine is C=CC1=CC=CC(C)(CN(CC(C)C)C(C)CNCC2=CC=C(C=C)C=CC2)C=C1.
What is the InChIKey of 1-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-2-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-N-(2-methylpropyl)propane-1,2-diamine?
The InChIKey is HGLRLTHPGSEZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2/c1-7-25-11-9-12-27(15-14-25)20-29-19-24(5)30(21-23(3)4)22-28(6)17-10-13-26(8-2)16-18-28/h7-11,13-18,23-24,29H,1-2,12,19-22H2,3-6H3.
What are the key properties of 1-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-2-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-N-(2-methylpropyl)propane-1,2-diamine?
1-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-2-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-N-(2-methylpropyl)propane-1,2-diamine has a molecular weight of 404.64 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-2-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-N-(2-methylpropyl)propane-1,2-diamine is sourced from PubChem (CID 145346182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).