N'-amino-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(methylideneamino)-N-tritylbenzenecarboximidamide

C45H46N6O — CID 89030518

About N'-amino-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(methylideneamino)-N-tritylbenzenecarboximidamide

N'-amino-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(methylideneamino)-N-tritylbenzenecarboximidamide (PubChem CID 89030518) has the molecular formula C45H46N6O and a molecular weight of 686.90 g/mol. Its IUPAC name is N'-amino-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(methylideneamino)-N-tritylbenzenecarboximidamide.

Molecular Properties

• Compound Name: N'-amino-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(methylideneamino)-N-tritylbenzenecarboximidamide
• PubChem CID: 89030518
• Molecular Formula: C45H46N6O
• Molecular Weight: 686.90 g/mol
• Exact Mass: 686.37
• IUPAC Name: N'-amino-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(methylideneamino)-N-tritylbenzenecarboximidamide
• SMILES: C=NN(/C(=N\N)c1ccccc1-c1ccc(CN2C(=O)C3(CCCC3)N=C2CCCC)cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C45H46N6O/c1-3-4-26-41-48-44(31-16-17-32-44)43(52)50(41)33-34-27-29-35(30-28-34)39-24-14-15-25-40(39)42(49-46)51(47-2)45(36-18-8-5-9-19-36,37-20-10-6-11-21-37)38-22-12-7-13-23-38/h5-15,18-25,27-30H,2-4,16-17,26,31-33,46H2,1H3/b49-42-
• InChIKey: QFOQMORSESXAON-XVSJYXLOSA-N
• XLogP: 9.13
• TPSA: 86.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.90
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-amino-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(methylideneamino)-N-tritylbenzenecarboximidamide?

The IUPAC name of N'-amino-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(methylideneamino)-N-tritylbenzenecarboximidamide (CID 89030518) is N'-amino-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(methylideneamino)-N-tritylbenzenecarboximidamide.

What is the SMILES notation for N'-amino-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(methylideneamino)-N-tritylbenzenecarboximidamide?

The canonical SMILES for N'-amino-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(methylideneamino)-N-tritylbenzenecarboximidamide is C=NN(/C(=N\N)c1ccccc1-c1ccc(CN2C(=O)C3(CCCC3)N=C2CCCC)cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of N'-amino-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(methylideneamino)-N-tritylbenzenecarboximidamide?

The InChIKey is QFOQMORSESXAON-XVSJYXLOSA-N. The full InChI is InChI=1S/C45H46N6O/c1-3-4-26-41-48-44(31-16-17-32-44)43(52)50(41)33-34-27-29-35(30-28-34)39-24-14-15-25-40(39)42(49-46)51(47-2)45(36-18-8-5-9-19-36,37-20-10-6-11-21-37)38-22-12-7-13-23-38/h5-15,18-25,27-30H,2-4,16-17,26,31-33,46H2,1H3/b49-42-.

What are the key properties of N'-amino-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(methylideneamino)-N-tritylbenzenecarboximidamide?

N'-amino-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(methylideneamino)-N-tritylbenzenecarboximidamide has a molecular weight of 686.90 g/mol, XLogP of 9.13, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-amino-2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-N-(methylideneamino)-N-tritylbenzenecarboximidamide is sourced from PubChem (CID 89030518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).