[4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate

C83H102N6O16 — CID 91379526

IUPAC[4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3ccc(C4C(=O)C(c5ccc6ccc(C7C(=O)C(c8ccc9cccc%10c9c8NC(COC(=O)CCCCC)(COC(=O)CCCCC)N%10)C7=O)c7c6c5NC(COC(=O)CCCCC)(COC(=O)CCCCC)N7)C4=O)c(c23)N1
InChIInChI=1S/C83H102N6O16/c1-7-13-19-31-60(90)100-45-81(46-101-61(91)32-20-14-8-2)84-58-29-25-27-51-37-41-54(73(86-81)66(51)58)69-77(96)71(78(69)97)56-43-39-53-40-44-57(76-68(53)75(56)88-83(89-76,49-104-64(94)35-23-17-11-5)50-105-65(95)36-24-18-12-6)72-79(98)70(80(72)99)55-42-38-52-28-26-30-59-67(52)74(55)87-82(85-59,47-102-62(92)33-21-15-9-3)48-103-63(93)34-22-16-10-4/h25-30,37-44,69-72,84-89H,7-24,31-36,45-50H2,1-6H3
InChIKeyRNKYYPBCGDCYMU-UHFFFAOYSA-N
MW1439.75 g/mol
LogP15.53
Rot. Bonds40

About [4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate

[4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate (PubChem CID 91379526) has the molecular formula C83H102N6O16 and a molecular weight of 1439.75 g/mol. Its IUPAC name is [4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
PubChem CID91379526
Molecular FormulaC83H102N6O16
Molecular Weight1439.75 g/mol
Exact Mass1438.74
IUPAC Name[4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3ccc(C4C(=O)C(c5ccc6ccc(C7C(=O)C(c8ccc9cccc%10c9c8NC(COC(=O)CCCCC)(COC(=O)CCCCC)N%10)C7=O)c7c6c5NC(COC(=O)CCCCC)(COC(=O)CCCCC)N7)C4=O)c(c23)N1
InChIInChI=1S/C83H102N6O16/c1-7-13-19-31-60(90)100-45-81(46-101-61(91)32-20-14-8-2)84-58-29-25-27-51-37-41-54(73(86-81)66(51)58)69-77(96)71(78(69)97)56-43-39-53-40-44-57(76-68(53)75(56)88-83(89-76,49-104-64(94)35-23-17-11-5)50-105-65(95)36-24-18-12-6)72-79(98)70(80(72)99)55-42-38-52-28-26-30-59-67(52)74(55)87-82(85-59,47-102-62(92)33-21-15-9-3)48-103-63(93)34-22-16-10-4/h25-30,37-44,69-72,84-89H,7-24,31-36,45-50H2,1-6H3
InChIKeyRNKYYPBCGDCYMU-UHFFFAOYSA-N
XLogP15.53
TPSA298.26 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds40
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001439.75
LogP ≤ 515.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate with MolForge

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Related Compounds

[4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate
CID 90743469
[4-[3-[9-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
CID 130346367
2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate
CID 22095392
2-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-6-yl]-4-(2,2-dimethyl-1,3-dihydroperimidin-6-yl)cyclobutane-1,3-diolate
CID 21135123
2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobutane-1,3-diolate;4-[(1-methylquinolin-1-ium-2-yl)methylidene]-2-[(1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 91463744
2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol
CID 22095502
[4-[3-[2,2-bis(hexanoyloxymethyl)-6,6a,7,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexa-2,3,4,5-tetraenoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
CID 91133527
decanoic acid;pyrene
CID 87535233
pyrene;tetradecanoic acid
CID 161467828
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
(4-ethyl-1H-phenalen-1-yl) hexanoate
CID 174761488
propyl hexanoate;pyrrole-2,5-dione
CID 174421276

Frequently Asked Questions

What is the IUPAC name of [4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate?
The IUPAC name of [4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate (CID 91379526) is [4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate.
What is the SMILES notation for [4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate?
The canonical SMILES for [4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate is CCCCCC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3ccc(C4C(=O)C(c5ccc6ccc(C7C(=O)C(c8ccc9cccc%10c9c8NC(COC(=O)CCCCC)(COC(=O)CCCCC)N%10)C7=O)c7c6c5NC(COC(=O)CCCCC)(COC(=O)CCCCC)N7)C4=O)c(c23)N1.
What is the InChIKey of [4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate?
The InChIKey is RNKYYPBCGDCYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H102N6O16/c1-7-13-19-31-60(90)100-45-81(46-101-61(91)32-20-14-8-2)84-58-29-25-27-51-37-41-54(73(86-81)66(51)58)69-77(96)71(78(69)97)56-43-39-53-40-44-57(76-68(53)75(56)88-83(89-76,49-104-64(94)35-23-17-11-5)50-105-65(95)36-24-18-12-6)72-79(98)70(80(72)99)55-42-38-52-28-26-30-59-67(52)74(55)87-82(85-59,47-102-62(92)33-21-15-9-3)48-103-63(93)34-22-16-10-4/h25-30,37-44,69-72,84-89H,7-24,31-36,45-50H2,1-6H3.
What are the key properties of [4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate?
[4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate has a molecular weight of 1439.75 g/mol, XLogP of 15.53, 40 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate is sourced from PubChem (CID 91379526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).