4-[4-[3,4-bis(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-2-(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-1-butoxy-2,2,7,7-tetramethylazepane

C68H118N4O4 — CID 122415074

IUPAC4-[4-[3,4-bis(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-2-(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-1-butoxy-2,2,7,7-tetramethylazepane
SMILESCCCCON1C(C)(C)CCC(c2ccc(-c3ccc(C4CCC(C)(C)N(OCCCC)C(C)(C)C4)c(C4CCC(C)(C)N(OCCCC)C(C)(C)C4)c3)cc2C2CCC(C)(C)N(OCCCC)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C68H118N4O4/c1-21-25-41-73-69-61(5,6)37-33-53(47-65(69,13)14)57-31-29-51(45-59(57)55-35-39-63(9,10)71(67(17,18)49-55)75-43-27-23-3)52-30-32-58(54-34-38-62(7,8)70(66(15,16)48-54)74-42-26-22-2)60(46-52)56-36-40-64(11,12)72(68(19,20)50-56)76-44-28-24-4/h29-32,45-46,53-56H,21-28,33-44,47-50H2,1-20H3
InChIKeyOJTCJDDJPCCMBG-UHFFFAOYSA-N
MW1055.72 g/mol
LogP18.79
Rot. Bonds21

About 4-[4-[3,4-bis(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-2-(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-1-butoxy-2,2,7,7-tetramethylazepane

4-[4-[3,4-bis(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-2-(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-1-butoxy-2,2,7,7-tetramethylazepane (PubChem CID 122415074) has the molecular formula C68H118N4O4 and a molecular weight of 1055.72 g/mol. Its IUPAC name is 4-[4-[3,4-bis(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-2-(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-1-butoxy-2,2,7,7-tetramethylazepane.

Molecular Properties

Compound Name4-[4-[3,4-bis(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-2-(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-1-butoxy-2,2,7,7-tetramethylazepane
PubChem CID122415074
Molecular FormulaC68H118N4O4
Molecular Weight1055.72 g/mol
Exact Mass1054.92
IUPAC Name4-[4-[3,4-bis(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-2-(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-1-butoxy-2,2,7,7-tetramethylazepane
SMILESCCCCON1C(C)(C)CCC(c2ccc(-c3ccc(C4CCC(C)(C)N(OCCCC)C(C)(C)C4)c(C4CCC(C)(C)N(OCCCC)C(C)(C)C4)c3)cc2C2CCC(C)(C)N(OCCCC)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C68H118N4O4/c1-21-25-41-73-69-61(5,6)37-33-53(47-65(69,13)14)57-31-29-51(45-59(57)55-35-39-63(9,10)71(67(17,18)49-55)75-43-27-23-3)52-30-32-58(54-34-38-62(7,8)70(66(15,16)48-54)74-42-26-22-2)60(46-52)56-36-40-64(11,12)72(68(19,20)50-56)76-44-28-24-4/h29-32,45-46,53-56H,21-28,33-44,47-50H2,1-20H3
InChIKeyOJTCJDDJPCCMBG-UHFFFAOYSA-N
XLogP18.79
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.72
LogP ≤ 518.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[3,4-bis(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-2-(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-1-butoxy-2,2,7,7-tetramethylazepane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,4-bis(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-2-(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-1-butoxy-2,2,7,7-tetramethylazepane?
The IUPAC name of 4-[4-[3,4-bis(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-2-(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-1-butoxy-2,2,7,7-tetramethylazepane (CID 122415074) is 4-[4-[3,4-bis(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-2-(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-1-butoxy-2,2,7,7-tetramethylazepane.
What is the SMILES notation for 4-[4-[3,4-bis(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-2-(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-1-butoxy-2,2,7,7-tetramethylazepane?
The canonical SMILES for 4-[4-[3,4-bis(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-2-(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-1-butoxy-2,2,7,7-tetramethylazepane is CCCCON1C(C)(C)CCC(c2ccc(-c3ccc(C4CCC(C)(C)N(OCCCC)C(C)(C)C4)c(C4CCC(C)(C)N(OCCCC)C(C)(C)C4)c3)cc2C2CCC(C)(C)N(OCCCC)C(C)(C)C2)CC1(C)C.
What is the InChIKey of 4-[4-[3,4-bis(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-2-(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-1-butoxy-2,2,7,7-tetramethylazepane?
The InChIKey is OJTCJDDJPCCMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H118N4O4/c1-21-25-41-73-69-61(5,6)37-33-53(47-65(69,13)14)57-31-29-51(45-59(57)55-35-39-63(9,10)71(67(17,18)49-55)75-43-27-23-3)52-30-32-58(54-34-38-62(7,8)70(66(15,16)48-54)74-42-26-22-2)60(46-52)56-36-40-64(11,12)72(68(19,20)50-56)76-44-28-24-4/h29-32,45-46,53-56H,21-28,33-44,47-50H2,1-20H3.
What are the key properties of 4-[4-[3,4-bis(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-2-(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-1-butoxy-2,2,7,7-tetramethylazepane?
4-[4-[3,4-bis(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-2-(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-1-butoxy-2,2,7,7-tetramethylazepane has a molecular weight of 1055.72 g/mol, XLogP of 18.79, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,4-bis(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-2-(1-butoxy-2,2,7,7-tetramethylazepan-4-yl)phenyl]-1-butoxy-2,2,7,7-tetramethylazepane is sourced from PubChem (CID 122415074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).