N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-(N-methylanilino)-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine

C28H44N6 — CID 135491824

About N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-(N-methylanilino)-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine

N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-(N-methylanilino)-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine (PubChem CID 135491824) has the molecular formula C28H44N6 and a molecular weight of 464.70 g/mol. Its IUPAC name is N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-(N-methylanilino)-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-(N-methylanilino)-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine
• PubChem CID: 135491824
• Molecular Formula: C28H44N6
• Molecular Weight: 464.70 g/mol
• Exact Mass: 464.36
• IUPAC Name: N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-(N-methylanilino)-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine
• SMILES: CN(c1ccccc1)C1c2ccccc2N/C(=N\CCCNCCCCNCCCN)C1(C)C
• InChI: InChI=1S/C28H44N6/c1-28(2)26(34(3)23-13-5-4-6-14-23)24-15-7-8-16-25(24)33-27(28)32-22-12-21-31-19-10-9-18-30-20-11-17-29/h4-8,13-16,26,30-31H,9-12,17-22,29H2,1-3H3,(H,32,33)
• InChIKey: PEOHNOWDCJWHSD-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 77.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.70
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-(N-methylanilino)-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine?

The IUPAC name of N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-(N-methylanilino)-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine (CID 135491824) is N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-(N-methylanilino)-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine.

What is the SMILES notation for N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-(N-methylanilino)-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine?

The canonical SMILES for N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-(N-methylanilino)-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine is CN(c1ccccc1)C1c2ccccc2N/C(=N\CCCNCCCCNCCCN)C1(C)C.

What is the InChIKey of N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-(N-methylanilino)-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine?

The InChIKey is PEOHNOWDCJWHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6/c1-28(2)26(34(3)23-13-5-4-6-14-23)24-15-7-8-16-25(24)33-27(28)32-22-12-21-31-19-10-9-18-30-20-11-17-29/h4-8,13-16,26,30-31H,9-12,17-22,29H2,1-3H3,(H,32,33).

What are the key properties of N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-(N-methylanilino)-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine?

N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-(N-methylanilino)-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine has a molecular weight of 464.70 g/mol, XLogP of 4.41, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-(N-methylanilino)-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine is sourced from PubChem (CID 135491824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).