N'-(2-aminoethyl)-N'-[2-[2-aminoethyl-[2-[2-[2-aminoethyl-[2-(2-methylpropylamino)ethyl]amino]ethyl-chloroamino]ethyl]amino]ethyl]ethane-1,2-diamine

C20H50ClN9 — CID 146556910

About N'-(2-aminoethyl)-N'-[2-[2-aminoethyl-[2-[2-[2-aminoethyl-[2-(2-methylpropylamino)ethyl]amino]ethyl-chloroamino]ethyl]amino]ethyl]ethane-1,2-diamine

N'-(2-aminoethyl)-N'-[2-[2-aminoethyl-[2-[2-[2-aminoethyl-[2-(2-methylpropylamino)ethyl]amino]ethyl-chloroamino]ethyl]amino]ethyl]ethane-1,2-diamine (PubChem CID 146556910) has the molecular formula C20H50ClN9 and a molecular weight of 452.14 g/mol. Its IUPAC name is N'-(2-aminoethyl)-N'-[2-[2-aminoethyl-[2-[2-[2-aminoethyl-[2-(2-methylpropylamino)ethyl]amino]ethyl-chloroamino]ethyl]amino]ethyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-(2-aminoethyl)-N'-[2-[2-aminoethyl-[2-[2-[2-aminoethyl-[2-(2-methylpropylamino)ethyl]amino]ethyl-chloroamino]ethyl]amino]ethyl]ethane-1,2-diamine
• PubChem CID: 146556910
• Molecular Formula: C20H50ClN9
• Molecular Weight: 452.14 g/mol
• Exact Mass: 451.39
• IUPAC Name: N'-(2-aminoethyl)-N'-[2-[2-aminoethyl-[2-[2-[2-aminoethyl-[2-(2-methylpropylamino)ethyl]amino]ethyl-chloroamino]ethyl]amino]ethyl]ethane-1,2-diamine
• SMILES: CC(C)CNCCN(CCN)CCN(Cl)CCN(CCN)CCN(CCN)CCN
• InChI: InChI=1S/C20H50ClN9/c1-20(2)19-26-7-12-28(10-5-24)15-17-30(21)18-16-29(11-6-25)14-13-27(8-3-22)9-4-23/h20,26H,3-19,22-25H2,1-2H3
• InChIKey: OQZYVKHAKHTUQK-UHFFFAOYSA-N
• XLogP: -1.57
• TPSA: 129.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.14
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)-N'-[2-[2-aminoethyl-[2-[2-[2-aminoethyl-[2-(2-methylpropylamino)ethyl]amino]ethyl-chloroamino]ethyl]amino]ethyl]ethane-1,2-diamine?

The IUPAC name of N'-(2-aminoethyl)-N'-[2-[2-aminoethyl-[2-[2-[2-aminoethyl-[2-(2-methylpropylamino)ethyl]amino]ethyl-chloroamino]ethyl]amino]ethyl]ethane-1,2-diamine (CID 146556910) is N'-(2-aminoethyl)-N'-[2-[2-aminoethyl-[2-[2-[2-aminoethyl-[2-(2-methylpropylamino)ethyl]amino]ethyl-chloroamino]ethyl]amino]ethyl]ethane-1,2-diamine.

What is the SMILES notation for N'-(2-aminoethyl)-N'-[2-[2-aminoethyl-[2-[2-[2-aminoethyl-[2-(2-methylpropylamino)ethyl]amino]ethyl-chloroamino]ethyl]amino]ethyl]ethane-1,2-diamine?

The canonical SMILES for N'-(2-aminoethyl)-N'-[2-[2-aminoethyl-[2-[2-[2-aminoethyl-[2-(2-methylpropylamino)ethyl]amino]ethyl-chloroamino]ethyl]amino]ethyl]ethane-1,2-diamine is CC(C)CNCCN(CCN)CCN(Cl)CCN(CCN)CCN(CCN)CCN.

What is the InChIKey of N'-(2-aminoethyl)-N'-[2-[2-aminoethyl-[2-[2-[2-aminoethyl-[2-(2-methylpropylamino)ethyl]amino]ethyl-chloroamino]ethyl]amino]ethyl]ethane-1,2-diamine?

The InChIKey is OQZYVKHAKHTUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H50ClN9/c1-20(2)19-26-7-12-28(10-5-24)15-17-30(21)18-16-29(11-6-25)14-13-27(8-3-22)9-4-23/h20,26H,3-19,22-25H2,1-2H3.

What are the key properties of N'-(2-aminoethyl)-N'-[2-[2-aminoethyl-[2-[2-[2-aminoethyl-[2-(2-methylpropylamino)ethyl]amino]ethyl-chloroamino]ethyl]amino]ethyl]ethane-1,2-diamine?

N'-(2-aminoethyl)-N'-[2-[2-aminoethyl-[2-[2-[2-aminoethyl-[2-(2-methylpropylamino)ethyl]amino]ethyl-chloroamino]ethyl]amino]ethyl]ethane-1,2-diamine has a molecular weight of 452.14 g/mol, XLogP of -1.57, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminoethyl)-N'-[2-[2-aminoethyl-[2-[2-[2-aminoethyl-[2-(2-methylpropylamino)ethyl]amino]ethyl-chloroamino]ethyl]amino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 146556910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).