(6,8-dimethyltridecan-7-ylideneamino) N-[2-[3-[2-[(6,8-dimethyltridecan-7-ylideneamino)oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate

C44H78N4O4 — CID 134217959

About (6,8-dimethyltridecan-7-ylideneamino) N-[2-[3-[2-[(6,8-dimethyltridecan-7-ylideneamino)oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate

(6,8-dimethyltridecan-7-ylideneamino) N-[2-[3-[2-[(6,8-dimethyltridecan-7-ylideneamino)oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate (PubChem CID 134217959) has the molecular formula C44H78N4O4 and a molecular weight of 727.13 g/mol. Its IUPAC name is (6,8-dimethyltridecan-7-ylideneamino) N-[2-[3-[2-[(6,8-dimethyltridecan-7-ylideneamino)oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: (6,8-dimethyltridecan-7-ylideneamino) N-[2-[3-[2-[(6,8-dimethyltridecan-7-ylideneamino)oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate
• PubChem CID: 134217959
• Molecular Formula: C44H78N4O4
• Molecular Weight: 727.13 g/mol
• Exact Mass: 726.60
• IUPAC Name: (6,8-dimethyltridecan-7-ylideneamino) N-[2-[3-[2-[(6,8-dimethyltridecan-7-ylideneamino)oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate
• SMILES: CCCCCC(C)C(=NOC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)ON=C(C(C)CCCCC)C(C)CCCCC)c1)C(C)CCCCC
• InChI: InChI=1S/C44H78N4O4/c1-13-17-21-26-33(5)39(34(6)27-22-18-14-2)47-51-41(49)45-43(9,10)37-30-25-31-38(32-37)44(11,12)46-42(50)52-48-40(35(7)28-23-19-15-3)36(8)29-24-20-16-4/h25,30-36H,13-24,26-29H2,1-12H3,(H,45,49)(H,46,50)
• InChIKey: OLBHQPWTZLETHN-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.13
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (6,8-dimethyltridecan-7-ylideneamino) N-[2-[3-[2-[(6,8-dimethyltridecan-7-ylideneamino)oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate?

The IUPAC name of (6,8-dimethyltridecan-7-ylideneamino) N-[2-[3-[2-[(6,8-dimethyltridecan-7-ylideneamino)oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate (CID 134217959) is (6,8-dimethyltridecan-7-ylideneamino) N-[2-[3-[2-[(6,8-dimethyltridecan-7-ylideneamino)oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate.

What is the SMILES notation for (6,8-dimethyltridecan-7-ylideneamino) N-[2-[3-[2-[(6,8-dimethyltridecan-7-ylideneamino)oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate?

The canonical SMILES for (6,8-dimethyltridecan-7-ylideneamino) N-[2-[3-[2-[(6,8-dimethyltridecan-7-ylideneamino)oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate is CCCCCC(C)C(=NOC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)ON=C(C(C)CCCCC)C(C)CCCCC)c1)C(C)CCCCC.

What is the InChIKey of (6,8-dimethyltridecan-7-ylideneamino) N-[2-[3-[2-[(6,8-dimethyltridecan-7-ylideneamino)oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate?

The InChIKey is OLBHQPWTZLETHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78N4O4/c1-13-17-21-26-33(5)39(34(6)27-22-18-14-2)47-51-41(49)45-43(9,10)37-30-25-31-38(32-37)44(11,12)46-42(50)52-48-40(35(7)28-23-19-15-3)36(8)29-24-20-16-4/h25,30-36H,13-24,26-29H2,1-12H3,(H,45,49)(H,46,50).

What are the key properties of (6,8-dimethyltridecan-7-ylideneamino) N-[2-[3-[2-[(6,8-dimethyltridecan-7-ylideneamino)oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate?

(6,8-dimethyltridecan-7-ylideneamino) N-[2-[3-[2-[(6,8-dimethyltridecan-7-ylideneamino)oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate has a molecular weight of 727.13 g/mol, XLogP of 13.19, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6,8-dimethyltridecan-7-ylideneamino) N-[2-[3-[2-[(6,8-dimethyltridecan-7-ylideneamino)oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 134217959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).