(3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide;ethane;N-methylethanimine

C45H68N6O — CID 143342651

IUPAC(3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide;ethane;N-methylethanimine
SMILESC/C=N/C.C=C/C=C/C1CCC(NC(=C)C/C(C)=C/C(=N\C(=C)C)C(=O)NCC2C=CC=C(CNC3=C(N)C(=C)C3=C)C=C2)C1/C=C\C.CC.CC
InChIInChI=1S/C38H49N5O.C3H7N.2C2H6/c1-9-11-16-32-19-20-34(33(32)13-10-2)43-27(6)21-26(5)22-35(42-25(3)4)38(44)41-24-31-15-12-14-30(17-18-31)23-40-37-29(8)28(7)36(37)39;1-3-4-2;2*1-2/h9-18,22,31-34,40,43H,1,3,6-8,19-21,23-24,39H2,2,4-5H3,(H,41,44);3H,1-2H3;2*1-2H3/b13-10-,16-11+,26-22+,42-35+;4-3+;;
InChIKeyXGTHEVGYAKCDGS-NATLIULWSA-N
MW709.08 g/mol
LogP9.54
Rot. Bonds15

About (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide;ethane;N-methylethanimine

(3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide;ethane;N-methylethanimine (PubChem CID 143342651) has the molecular formula C45H68N6O and a molecular weight of 709.08 g/mol. Its IUPAC name is (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide;ethane;N-methylethanimine.

Molecular Properties

Compound Name(3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide;ethane;N-methylethanimine
PubChem CID143342651
Molecular FormulaC45H68N6O
Molecular Weight709.08 g/mol
Exact Mass708.55
IUPAC Name(3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide;ethane;N-methylethanimine
SMILESC/C=N/C.C=C/C=C/C1CCC(NC(=C)C/C(C)=C/C(=N\C(=C)C)C(=O)NCC2C=CC=C(CNC3=C(N)C(=C)C3=C)C=C2)C1/C=C\C.CC.CC
InChIInChI=1S/C38H49N5O.C3H7N.2C2H6/c1-9-11-16-32-19-20-34(33(32)13-10-2)43-27(6)21-26(5)22-35(42-25(3)4)38(44)41-24-31-15-12-14-30(17-18-31)23-40-37-29(8)28(7)36(37)39;1-3-4-2;2*1-2/h9-18,22,31-34,40,43H,1,3,6-8,19-21,23-24,39H2,2,4-5H3,(H,41,44);3H,1-2H3;2*1-2H3/b13-10-,16-11+,26-22+,42-35+;4-3+;;
InChIKeyXGTHEVGYAKCDGS-NATLIULWSA-N
XLogP9.54
TPSA103.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.08
LogP ≤ 59.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide;ethane;N-methylethanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide;ethane;N-methylethanimine?
The IUPAC name of (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide;ethane;N-methylethanimine (CID 143342651) is (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide;ethane;N-methylethanimine.
What is the SMILES notation for (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide;ethane;N-methylethanimine?
The canonical SMILES for (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide;ethane;N-methylethanimine is C/C=N/C.C=C/C=C/C1CCC(NC(=C)C/C(C)=C/C(=N\C(=C)C)C(=O)NCC2C=CC=C(CNC3=C(N)C(=C)C3=C)C=C2)C1/C=C\C.CC.CC.
What is the InChIKey of (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide;ethane;N-methylethanimine?
The InChIKey is XGTHEVGYAKCDGS-NATLIULWSA-N. The full InChI is InChI=1S/C38H49N5O.C3H7N.2C2H6/c1-9-11-16-32-19-20-34(33(32)13-10-2)43-27(6)21-26(5)22-35(42-25(3)4)38(44)41-24-31-15-12-14-30(17-18-31)23-40-37-29(8)28(7)36(37)39;1-3-4-2;2*1-2/h9-18,22,31-34,40,43H,1,3,6-8,19-21,23-24,39H2,2,4-5H3,(H,41,44);3H,1-2H3;2*1-2H3/b13-10-,16-11+,26-22+,42-35+;4-3+;;.
What are the key properties of (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide;ethane;N-methylethanimine?
(3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide;ethane;N-methylethanimine has a molecular weight of 709.08 g/mol, XLogP of 9.54, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[[4-[[(2-amino-3,4-dimethylidenecyclobuten-1-yl)amino]methyl]cyclohepta-2,4,6-trien-1-yl]methyl]-6-[[3-[(1E)-buta-1,3-dienyl]-2-[(Z)-prop-1-enyl]cyclopentyl]amino]-4-methyl-2-prop-1-en-2-yliminohepta-3,6-dienamide;ethane;N-methylethanimine is sourced from PubChem (CID 143342651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).