4-N-(5-methylhexan-2-yl)-1-N-[4-[4-[4-(5-methylhexan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine

C41H57N5 — CID 170570801

About 4-N-(5-methylhexan-2-yl)-1-N-[4-[4-[4-(5-methylhexan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine

4-N-(5-methylhexan-2-yl)-1-N-[4-[4-[4-(5-methylhexan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine (PubChem CID 170570801) has the molecular formula C41H57N5 and a molecular weight of 619.94 g/mol. Its IUPAC name is 4-N-(5-methylhexan-2-yl)-1-N-[4-[4-[4-(5-methylhexan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-(5-methylhexan-2-yl)-1-N-[4-[4-[4-(5-methylhexan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine
• PubChem CID: 170570801
• Molecular Formula: C41H57N5
• Molecular Weight: 619.94 g/mol
• Exact Mass: 619.46
• IUPAC Name: 4-N-(5-methylhexan-2-yl)-1-N-[4-[4-[4-(5-methylhexan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine
• SMILES: CC(C)CCC(C)Nc1ccc(Nc2ccc(N(c3ccc(Nc4ccc(NC(C)CCC(C)C)cc4)cc3)C(C)C)cc2)cc1
• InChI: InChI=1S/C41H57N5/c1-29(2)9-11-32(7)42-34-13-17-36(18-14-34)44-38-21-25-40(26-22-38)46(31(5)6)41-27-23-39(24-28-41)45-37-19-15-35(16-20-37)43-33(8)12-10-30(3)4/h13-33,42-45H,9-12H2,1-8H3
• InChIKey: PAQGJBHFZYQYJX-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 51.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.94
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-methylhexan-2-yl)-1-N-[4-[4-[4-(5-methylhexan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine?

The IUPAC name of 4-N-(5-methylhexan-2-yl)-1-N-[4-[4-[4-(5-methylhexan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine (CID 170570801) is 4-N-(5-methylhexan-2-yl)-1-N-[4-[4-[4-(5-methylhexan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine.

What is the SMILES notation for 4-N-(5-methylhexan-2-yl)-1-N-[4-[4-[4-(5-methylhexan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine?

The canonical SMILES for 4-N-(5-methylhexan-2-yl)-1-N-[4-[4-[4-(5-methylhexan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine is CC(C)CCC(C)Nc1ccc(Nc2ccc(N(c3ccc(Nc4ccc(NC(C)CCC(C)C)cc4)cc3)C(C)C)cc2)cc1.

What is the InChIKey of 4-N-(5-methylhexan-2-yl)-1-N-[4-[4-[4-(5-methylhexan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine?

The InChIKey is PAQGJBHFZYQYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57N5/c1-29(2)9-11-32(7)42-34-13-17-36(18-14-34)44-38-21-25-40(26-22-38)46(31(5)6)41-27-23-39(24-28-41)45-37-19-15-35(16-20-37)43-33(8)12-10-30(3)4/h13-33,42-45H,9-12H2,1-8H3.

What are the key properties of 4-N-(5-methylhexan-2-yl)-1-N-[4-[4-[4-(5-methylhexan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine?

4-N-(5-methylhexan-2-yl)-1-N-[4-[4-[4-(5-methylhexan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine has a molecular weight of 619.94 g/mol, XLogP of 12.19, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-methylhexan-2-yl)-1-N-[4-[4-[4-(5-methylhexan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine is sourced from PubChem (CID 170570801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).