N'-[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]-1-naphthalen-2-ylmethanediamine

C31H31N5 — CID 144660258

About N'-[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]-1-naphthalen-2-ylmethanediamine

N'-[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]-1-naphthalen-2-ylmethanediamine (PubChem CID 144660258) has the molecular formula C31H31N5 and a molecular weight of 473.62 g/mol. Its IUPAC name is N'-[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]-1-naphthalen-2-ylmethanediamine.

Molecular Properties

• Compound Name: N'-[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]-1-naphthalen-2-ylmethanediamine
• PubChem CID: 144660258
• Molecular Formula: C31H31N5
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.26
• IUPAC Name: N'-[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]-1-naphthalen-2-ylmethanediamine
• SMILES: [H]/N=C/C(=C\C)C1C=CC(CNC(NC(N)c2ccc3ccccc3c2)c2ccc3ccccc3c2)=N1
• InChI: InChI=1S/C31H31N5/c1-2-21(19-32)29-16-15-28(35-29)20-34-31(27-14-12-23-8-4-6-10-25(23)18-27)36-30(33)26-13-11-22-7-3-5-9-24(22)17-26/h2-19,29-32,34,36H,20,33H2,1H3/b21-2+,32-19+
• InChIKey: ASVQEQGKCNCUAM-WAYONBHZSA-N
• XLogP: 5.80
• TPSA: 86.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]-1-naphthalen-2-ylmethanediamine?

The IUPAC name of N'-[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]-1-naphthalen-2-ylmethanediamine (CID 144660258) is N'-[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]-1-naphthalen-2-ylmethanediamine.

What is the SMILES notation for N'-[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]-1-naphthalen-2-ylmethanediamine?

The canonical SMILES for N'-[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]-1-naphthalen-2-ylmethanediamine is [H]/N=C/C(=C\C)C1C=CC(CNC(NC(N)c2ccc3ccccc3c2)c2ccc3ccccc3c2)=N1.

What is the InChIKey of N'-[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]-1-naphthalen-2-ylmethanediamine?

The InChIKey is ASVQEQGKCNCUAM-WAYONBHZSA-N. The full InChI is InChI=1S/C31H31N5/c1-2-21(19-32)29-16-15-28(35-29)20-34-31(27-14-12-23-8-4-6-10-25(23)18-27)36-30(33)26-13-11-22-7-3-5-9-24(22)17-26/h2-19,29-32,34,36H,20,33H2,1H3/b21-2+,32-19+.

What are the key properties of N'-[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]-1-naphthalen-2-ylmethanediamine?

N'-[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]-1-naphthalen-2-ylmethanediamine has a molecular weight of 473.62 g/mol, XLogP of 5.80, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]-1-naphthalen-2-ylmethanediamine is sourced from PubChem (CID 144660258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).