4-[1,5-bis[(1-methoxy-2,2,7,7-tetramethylazepan-4-yl)oxy]pentoxy]-1-methoxy-2,2,7,7-tetramethylazepane

C38H75N3O6 — CID 129212632

IUPAC4-[1,5-bis[(1-methoxy-2,2,7,7-tetramethylazepan-4-yl)oxy]pentoxy]-1-methoxy-2,2,7,7-tetramethylazepane
SMILESCON1C(C)(C)CCC(OCCCCC(OC2CCC(C)(C)N(OC)C(C)(C)C2)OC2CCC(C)(C)N(OC)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C38H75N3O6/c1-33(2)22-19-29(26-36(7,8)39(33)42-13)45-25-17-16-18-32(46-30-20-23-34(3,4)40(43-14)37(9,10)27-30)47-31-21-24-35(5,6)41(44-15)38(11,12)28-31/h29-32H,16-28H2,1-15H3
InChIKeyXXIFQDQROPUOHL-UHFFFAOYSA-N
MW670.03 g/mol
LogP8.45
Rot. Bonds13

About 4-[1,5-bis[(1-methoxy-2,2,7,7-tetramethylazepan-4-yl)oxy]pentoxy]-1-methoxy-2,2,7,7-tetramethylazepane

4-[1,5-bis[(1-methoxy-2,2,7,7-tetramethylazepan-4-yl)oxy]pentoxy]-1-methoxy-2,2,7,7-tetramethylazepane (PubChem CID 129212632) has the molecular formula C38H75N3O6 and a molecular weight of 670.03 g/mol. Its IUPAC name is 4-[1,5-bis[(1-methoxy-2,2,7,7-tetramethylazepan-4-yl)oxy]pentoxy]-1-methoxy-2,2,7,7-tetramethylazepane.

Molecular Properties

Compound Name4-[1,5-bis[(1-methoxy-2,2,7,7-tetramethylazepan-4-yl)oxy]pentoxy]-1-methoxy-2,2,7,7-tetramethylazepane
PubChem CID129212632
Molecular FormulaC38H75N3O6
Molecular Weight670.03 g/mol
Exact Mass669.57
IUPAC Name4-[1,5-bis[(1-methoxy-2,2,7,7-tetramethylazepan-4-yl)oxy]pentoxy]-1-methoxy-2,2,7,7-tetramethylazepane
SMILESCON1C(C)(C)CCC(OCCCCC(OC2CCC(C)(C)N(OC)C(C)(C)C2)OC2CCC(C)(C)N(OC)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C38H75N3O6/c1-33(2)22-19-29(26-36(7,8)39(33)42-13)45-25-17-16-18-32(46-30-20-23-34(3,4)40(43-14)37(9,10)27-30)47-31-21-24-35(5,6)41(44-15)38(11,12)28-31/h29-32H,16-28H2,1-15H3
InChIKeyXXIFQDQROPUOHL-UHFFFAOYSA-N
XLogP8.45
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.03
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1,5-bis[(1-methoxy-2,2,7,7-tetramethylazepan-4-yl)oxy]pentoxy]-1-methoxy-2,2,7,7-tetramethylazepane?
The IUPAC name of 4-[1,5-bis[(1-methoxy-2,2,7,7-tetramethylazepan-4-yl)oxy]pentoxy]-1-methoxy-2,2,7,7-tetramethylazepane (CID 129212632) is 4-[1,5-bis[(1-methoxy-2,2,7,7-tetramethylazepan-4-yl)oxy]pentoxy]-1-methoxy-2,2,7,7-tetramethylazepane.
What is the SMILES notation for 4-[1,5-bis[(1-methoxy-2,2,7,7-tetramethylazepan-4-yl)oxy]pentoxy]-1-methoxy-2,2,7,7-tetramethylazepane?
The canonical SMILES for 4-[1,5-bis[(1-methoxy-2,2,7,7-tetramethylazepan-4-yl)oxy]pentoxy]-1-methoxy-2,2,7,7-tetramethylazepane is CON1C(C)(C)CCC(OCCCCC(OC2CCC(C)(C)N(OC)C(C)(C)C2)OC2CCC(C)(C)N(OC)C(C)(C)C2)CC1(C)C.
What is the InChIKey of 4-[1,5-bis[(1-methoxy-2,2,7,7-tetramethylazepan-4-yl)oxy]pentoxy]-1-methoxy-2,2,7,7-tetramethylazepane?
The InChIKey is XXIFQDQROPUOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75N3O6/c1-33(2)22-19-29(26-36(7,8)39(33)42-13)45-25-17-16-18-32(46-30-20-23-34(3,4)40(43-14)37(9,10)27-30)47-31-21-24-35(5,6)41(44-15)38(11,12)28-31/h29-32H,16-28H2,1-15H3.
What are the key properties of 4-[1,5-bis[(1-methoxy-2,2,7,7-tetramethylazepan-4-yl)oxy]pentoxy]-1-methoxy-2,2,7,7-tetramethylazepane?
4-[1,5-bis[(1-methoxy-2,2,7,7-tetramethylazepan-4-yl)oxy]pentoxy]-1-methoxy-2,2,7,7-tetramethylazepane has a molecular weight of 670.03 g/mol, XLogP of 8.45, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,5-bis[(1-methoxy-2,2,7,7-tetramethylazepan-4-yl)oxy]pentoxy]-1-methoxy-2,2,7,7-tetramethylazepane is sourced from PubChem (CID 129212632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).