(butan-2-ylideneamino) N-[6-[3,5-bis[6-[(butan-2-ylideneamino)oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate

C36H63N9O9 — CID 53421642

About (butan-2-ylideneamino) N-[6-[3,5-bis[6-[(butan-2-ylideneamino)oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate

(butan-2-ylideneamino) N-[6-[3,5-bis[6-[(butan-2-ylideneamino)oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate (PubChem CID 53421642) has the molecular formula C36H63N9O9 and a molecular weight of 765.95 g/mol. Its IUPAC name is (butan-2-ylideneamino) N-[6-[3,5-bis[6-[(butan-2-ylideneamino)oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate.

Molecular Properties

• Compound Name: (butan-2-ylideneamino) N-[6-[3,5-bis[6-[(butan-2-ylideneamino)oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate
• PubChem CID: 53421642
• Molecular Formula: C36H63N9O9
• Molecular Weight: 765.95 g/mol
• Exact Mass: 765.47
• IUPAC Name: (butan-2-ylideneamino) N-[6-[3,5-bis[6-[(butan-2-ylideneamino)oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate
• SMILES: CCC(C)=NOC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)ON=C(C)CC)c(=O)n(CCCCCCNC(=O)ON=C(C)CC)c1=O
• InChI: InChI=1S/C36H63N9O9/c1-7-28(4)40-52-31(46)37-22-16-10-13-19-25-43-34(49)44(26-20-14-11-17-23-38-32(47)53-41-29(5)8-2)36(51)45(35(43)50)27-21-15-12-18-24-39-33(48)54-42-30(6)9-3/h7-27H2,1-6H3,(H,37,46)(H,38,47)(H,39,48)
• InChIKey: VTPYIPYVTKFSGP-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 218.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.95
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (butan-2-ylideneamino) N-[6-[3,5-bis[6-[(butan-2-ylideneamino)oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate?

The IUPAC name of (butan-2-ylideneamino) N-[6-[3,5-bis[6-[(butan-2-ylideneamino)oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate (CID 53421642) is (butan-2-ylideneamino) N-[6-[3,5-bis[6-[(butan-2-ylideneamino)oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate.

What is the SMILES notation for (butan-2-ylideneamino) N-[6-[3,5-bis[6-[(butan-2-ylideneamino)oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate?

The canonical SMILES for (butan-2-ylideneamino) N-[6-[3,5-bis[6-[(butan-2-ylideneamino)oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate is CCC(C)=NOC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)ON=C(C)CC)c(=O)n(CCCCCCNC(=O)ON=C(C)CC)c1=O.

What is the InChIKey of (butan-2-ylideneamino) N-[6-[3,5-bis[6-[(butan-2-ylideneamino)oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate?

The InChIKey is VTPYIPYVTKFSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63N9O9/c1-7-28(4)40-52-31(46)37-22-16-10-13-19-25-43-34(49)44(26-20-14-11-17-23-38-32(47)53-41-29(5)8-2)36(51)45(35(43)50)27-21-15-12-18-24-39-33(48)54-42-30(6)9-3/h7-27H2,1-6H3,(H,37,46)(H,38,47)(H,39,48).

What are the key properties of (butan-2-ylideneamino) N-[6-[3,5-bis[6-[(butan-2-ylideneamino)oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate?

(butan-2-ylideneamino) N-[6-[3,5-bis[6-[(butan-2-ylideneamino)oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate has a molecular weight of 765.95 g/mol, XLogP of 5.39, 27 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (butan-2-ylideneamino) N-[6-[3,5-bis[6-[(butan-2-ylideneamino)oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate is sourced from PubChem (CID 53421642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).