tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate

C51H118N16O2 — CID 59987238

About tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate

tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate (PubChem CID 59987238) has the molecular formula C51H118N16O2 and a molecular weight of 987.61 g/mol. Its IUPAC name is tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate
• PubChem CID: 59987238
• Molecular Formula: C51H118N16O2
• Molecular Weight: 987.61 g/mol
• Exact Mass: 986.96
• IUPAC Name: tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCCCN(CCN(CCCN(CCCN)CCCN)CCCN(CCCN)CCCN)CCN(CCCN(CCCN)CCCN)CCCN(CCCN)CCCN
• InChI: InChI=1S/C51H118N16O2/c1-51(2,3)69-50(68)60-28-6-4-5-7-29-67(48-46-65(42-16-38-61(30-8-20-52)31-9-21-53)43-17-39-62(32-10-22-54)33-11-23-55)49-47-66(44-18-40-63(34-12-24-56)35-13-25-57)45-19-41-64(36-14-26-58)37-15-27-59/h4-49,52-59H2,1-3H3,(H,60,68)
• InChIKey: HSYHHMAKFIZCBQ-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 269.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 53
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.61
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate?

The IUPAC name of tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate (CID 59987238) is tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCN(CCN(CCCN(CCCN)CCCN)CCCN(CCCN)CCCN)CCN(CCCN(CCCN)CCCN)CCCN(CCCN)CCCN.

What is the InChIKey of tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate?

The InChIKey is HSYHHMAKFIZCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H118N16O2/c1-51(2,3)69-50(68)60-28-6-4-5-7-29-67(48-46-65(42-16-38-61(30-8-20-52)31-9-21-53)43-17-39-62(32-10-22-54)33-11-23-55)49-47-66(44-18-40-63(34-12-24-56)35-13-25-57)45-19-41-64(36-14-26-58)37-15-27-59/h4-49,52-59H2,1-3H3,(H,60,68).

What are the key properties of tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate?

tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate has a molecular weight of 987.61 g/mol, XLogP of 1.54, 53 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate is sourced from PubChem (CID 59987238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).