4-[4-[bis(2-chloroethyl)amino]phenyl]-1-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]butan-1-one

C36H55Cl2N3O5 — CID 73389482

About 4-[4-[bis(2-chloroethyl)amino]phenyl]-1-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]butan-1-one

4-[4-[bis(2-chloroethyl)amino]phenyl]-1-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]butan-1-one (PubChem CID 73389482) has the molecular formula C36H55Cl2N3O5 and a molecular weight of 680.76 g/mol. Its IUPAC name is 4-[4-[bis(2-chloroethyl)amino]phenyl]-1-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[4-[bis(2-chloroethyl)amino]phenyl]-1-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]butan-1-one
• PubChem CID: 73389482
• Molecular Formula: C36H55Cl2N3O5
• Molecular Weight: 680.76 g/mol
• Exact Mass: 679.35
• IUPAC Name: 4-[4-[bis(2-chloroethyl)amino]phenyl]-1-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]butan-1-one
• SMILES: C[C@H]1[C@@H](CCCN2CCN(C(=O)CCCc3ccc(N(CCCl)CCCl)cc3)CC2)O[C@@H]2OC3(C)CCC4[C@H](C)CC[C@@H]1C42OO3
• InChI: InChI=1S/C36H55Cl2N3O5/c1-26-9-14-31-27(2)32(43-34-36(31)30(26)15-16-35(3,44-34)45-46-36)7-5-19-39-22-24-41(25-23-39)33(42)8-4-6-28-10-12-29(13-11-28)40(20-17-37)21-18-38/h10-13,26-27,30-32,34H,4-9,14-25H2,1-3H3/t26-,27-,30?,31+,32-,34-,35?,36?/m1/s1
• InChIKey: NQZSCHUBQVPVBK-RFRZVVDXSA-N
• XLogP: 6.47
• TPSA: 63.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.76
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(2-chloroethyl)amino]phenyl]-1-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]butan-1-one?

The IUPAC name of 4-[4-[bis(2-chloroethyl)amino]phenyl]-1-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]butan-1-one (CID 73389482) is 4-[4-[bis(2-chloroethyl)amino]phenyl]-1-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]butan-1-one.

What is the SMILES notation for 4-[4-[bis(2-chloroethyl)amino]phenyl]-1-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]butan-1-one?

The canonical SMILES for 4-[4-[bis(2-chloroethyl)amino]phenyl]-1-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]butan-1-one is C[C@H]1[C@@H](CCCN2CCN(C(=O)CCCc3ccc(N(CCCl)CCCl)cc3)CC2)O[C@@H]2OC3(C)CCC4[C@H](C)CC[C@@H]1C42OO3.

What is the InChIKey of 4-[4-[bis(2-chloroethyl)amino]phenyl]-1-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]butan-1-one?

The InChIKey is NQZSCHUBQVPVBK-RFRZVVDXSA-N. The full InChI is InChI=1S/C36H55Cl2N3O5/c1-26-9-14-31-27(2)32(43-34-36(31)30(26)15-16-35(3,44-34)45-46-36)7-5-19-39-22-24-41(25-23-39)33(42)8-4-6-28-10-12-29(13-11-28)40(20-17-37)21-18-38/h10-13,26-27,30-32,34H,4-9,14-25H2,1-3H3/t26-,27-,30?,31+,32-,34-,35?,36?/m1/s1.

What are the key properties of 4-[4-[bis(2-chloroethyl)amino]phenyl]-1-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]butan-1-one?

4-[4-[bis(2-chloroethyl)amino]phenyl]-1-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]butan-1-one has a molecular weight of 680.76 g/mol, XLogP of 6.47, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[bis(2-chloroethyl)amino]phenyl]-1-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 73389482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).