(E)-2-[3-amino-1-[[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]methyl]pyrrol-2-yl]-1-N'-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]ethene-1,1-diamine;ethane

C31H40N8 — CID 171090370

About (E)-2-[3-amino-1-[[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]methyl]pyrrol-2-yl]-1-N'-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]ethene-1,1-diamine;ethane

(E)-2-[3-amino-1-[[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]methyl]pyrrol-2-yl]-1-N'-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]ethene-1,1-diamine;ethane (PubChem CID 171090370) has the molecular formula C31H40N8 and a molecular weight of 524.72 g/mol. Its IUPAC name is (E)-2-[3-amino-1-[[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]methyl]pyrrol-2-yl]-1-N'-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]ethene-1,1-diamine;ethane.

Molecular Properties

• Compound Name: (E)-2-[3-amino-1-[[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]methyl]pyrrol-2-yl]-1-N'-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]ethene-1,1-diamine;ethane
• PubChem CID: 171090370
• Molecular Formula: C31H40N8
• Molecular Weight: 524.72 g/mol
• Exact Mass: 524.34
• IUPAC Name: (E)-2-[3-amino-1-[[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]methyl]pyrrol-2-yl]-1-N'-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]ethene-1,1-diamine;ethane
• SMILES: CC.Cc1cc2c(N)nccc2c(C)c1CN/C(N)=C/c1c(N)ccn1Cc1ccc(C/N=C/C=C\N)cc1
• InChI: InChI=1S/C29H34N8.C2H6/c1-19-14-24-23(8-12-35-29(24)33)20(2)25(19)17-36-28(32)15-27-26(31)9-13-37(27)18-22-6-4-21(5-7-22)16-34-11-3-10-30;1-2/h3-15,36H,16-18,30-32H2,1-2H3,(H2,33,35);1-2H3/b10-3-,28-15+,34-11+
• InChIKey: CFXUNBXTUPEXMQ-GVPSKNBPSA-N
• XLogP: 4.98
• TPSA: 146.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.72
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-amino-1-[[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]methyl]pyrrol-2-yl]-1-N'-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]ethene-1,1-diamine;ethane?

The IUPAC name of (E)-2-[3-amino-1-[[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]methyl]pyrrol-2-yl]-1-N'-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]ethene-1,1-diamine;ethane (CID 171090370) is (E)-2-[3-amino-1-[[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]methyl]pyrrol-2-yl]-1-N'-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]ethene-1,1-diamine;ethane.

What is the SMILES notation for (E)-2-[3-amino-1-[[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]methyl]pyrrol-2-yl]-1-N'-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]ethene-1,1-diamine;ethane?

The canonical SMILES for (E)-2-[3-amino-1-[[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]methyl]pyrrol-2-yl]-1-N'-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]ethene-1,1-diamine;ethane is CC.Cc1cc2c(N)nccc2c(C)c1CN/C(N)=C/c1c(N)ccn1Cc1ccc(C/N=C/C=C\N)cc1.

What is the InChIKey of (E)-2-[3-amino-1-[[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]methyl]pyrrol-2-yl]-1-N'-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]ethene-1,1-diamine;ethane?

The InChIKey is CFXUNBXTUPEXMQ-GVPSKNBPSA-N. The full InChI is InChI=1S/C29H34N8.C2H6/c1-19-14-24-23(8-12-35-29(24)33)20(2)25(19)17-36-28(32)15-27-26(31)9-13-37(27)18-22-6-4-21(5-7-22)16-34-11-3-10-30;1-2/h3-15,36H,16-18,30-32H2,1-2H3,(H2,33,35);1-2H3/b10-3-,28-15+,34-11+;.

What are the key properties of (E)-2-[3-amino-1-[[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]methyl]pyrrol-2-yl]-1-N'-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]ethene-1,1-diamine;ethane?

(E)-2-[3-amino-1-[[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]methyl]pyrrol-2-yl]-1-N'-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]ethene-1,1-diamine;ethane has a molecular weight of 524.72 g/mol, XLogP of 4.98, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[3-amino-1-[[4-[[[(Z)-3-aminoprop-2-enylidene]amino]methyl]phenyl]methyl]pyrrol-2-yl]-1-N'-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]ethene-1,1-diamine;ethane is sourced from PubChem (CID 171090370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).