[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

C112H147N8O22+ — CID 130346367

IUPAC[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
SMILESCCCCCC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3ccc([C+]4C(O)C(c5ccc6ccc(C7C(O)C(c8ccc9ccc(C%10C(O)C(c%11ccc%12cccc%13c%12c%11NC(COC(=O)CCCCC)(COC(=O)CCCCC)N%13)C%10O)c%10c9c8NC(COC(=O)CCCCC)(COC(=O)CCCCC)N%10)C7O)c7c6c5NC(COC(=O)CCCCC)(COC(=O)CCCCC)N7)C4O)c(c23)N1
InChIInChI=1S/C112H147N8O22/c1-9-17-25-39-79(121)135-59-109(60-136-80(122)40-26-18-10-2)113-77-37-33-35-67-47-53-71(97(115-109)87(67)77)91-103(129)93(104(91)130)73-55-49-69-51-57-75(101-89(69)99(73)117-111(119-101,63-139-83(125)43-29-21-13-5)64-140-84(126)44-30-22-14-6)95-107(133)96(108(95)134)76-58-52-70-50-56-74(100-90(70)102(76)120-112(118-100,65-141-85(127)45-31-23-15-7)66-142-86(128)46-32-24-16-8)94-105(131)92(106(94)132)72-54-48-68-36-34-38-78-88(68)98(72)116-110(114-78,61-137-81(123)41-27-19-11-3)62-138-82(124)42-28-20-12-4/h33-38,47-58,91,93-96,103-108,113-120,129-134H,9-32,39-46,59-66H2,1-8H3/q+1
InChIKeyOZKOPOIJHYLGLD-UHFFFAOYSA-N
MW1957.44 g/mol
LogP19.07
Rot. Bonds54

About [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

[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 (PubChem CID 130346367) has the molecular formula C112H147N8O22+ and a molecular weight of 1957.44 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID130346367
Molecular FormulaC112H147N8O22+
Molecular Weight1957.44 g/mol
Exact Mass1956.06
IUPAC Name[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
SMILESCCCCCC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3ccc([C+]4C(O)C(c5ccc6ccc(C7C(O)C(c8ccc9ccc(C%10C(O)C(c%11ccc%12cccc%13c%12c%11NC(COC(=O)CCCCC)(COC(=O)CCCCC)N%13)C%10O)c%10c9c8NC(COC(=O)CCCCC)(COC(=O)CCCCC)N%10)C7O)c7c6c5NC(COC(=O)CCCCC)(COC(=O)CCCCC)N7)C4O)c(c23)N1
InChIInChI=1S/C112H147N8O22/c1-9-17-25-39-79(121)135-59-109(60-136-80(122)40-26-18-10-2)113-77-37-33-35-67-47-53-71(97(115-109)87(67)77)91-103(129)93(104(91)130)73-55-49-69-51-57-75(101-89(69)99(73)117-111(119-101,63-139-83(125)43-29-21-13-5)64-140-84(126)44-30-22-14-6)95-107(133)96(108(95)134)76-58-52-70-50-56-74(100-90(70)102(76)120-112(118-100,65-141-85(127)45-31-23-15-7)66-142-86(128)46-32-24-16-8)94-105(131)92(106(94)132)72-54-48-68-36-34-38-78-88(68)98(72)116-110(114-78,61-137-81(123)41-27-19-11-3)62-138-82(124)42-28-20-12-4/h33-38,47-58,91,93-96,103-108,113-120,129-134H,9-32,39-46,59-66H2,1-8H3/q+1
InChIKeyOZKOPOIJHYLGLD-UHFFFAOYSA-N
XLogP19.07
TPSA428.02 Ų
H-Bond Donors14
H-Bond Acceptors30
Rotatable Bonds54
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001957.44
LogP ≤ 519.07
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1030

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': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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
[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
2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate
CID 22095392
2,4-bis(2-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol
CID 22095502
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
[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
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
decanoic acid;pyrene
CID 87535233
pyrene;tetradecanoic acid
CID 161467828
(4-ethyl-1H-phenalen-1-yl) hexanoate
CID 174761488
(4-butyl-1H-phenalen-1-yl) hexanoate
CID 174762033
(2-amino-3-hydroxyphenyl) hexanoate
CID 70054664

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3ccc([C+]4C(O)C(c5ccc6ccc(C7C(O)C(c8ccc9ccc(C%10C(O)C(c%11ccc%12cccc%13c%12c%11NC(COC(=O)CCCCC)(COC(=O)CCCCC)N%13)C%10O)c%10c9c8NC(COC(=O)CCCCC)(COC(=O)CCCCC)N%10)C7O)c7c6c5NC(COC(=O)CCCCC)(COC(=O)CCCCC)N7)C4O)c(c23)N1.
What is the InChIKey of [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?
The InChIKey is OZKOPOIJHYLGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H147N8O22/c1-9-17-25-39-79(121)135-59-109(60-136-80(122)40-26-18-10-2)113-77-37-33-35-67-47-53-71(97(115-109)87(67)77)91-103(129)93(104(91)130)73-55-49-69-51-57-75(101-89(69)99(73)117-111(119-101,63-139-83(125)43-29-21-13-5)64-140-84(126)44-30-22-14-6)95-107(133)96(108(95)134)76-58-52-70-50-56-74(100-90(70)102(76)120-112(118-100,65-141-85(127)45-31-23-15-7)66-142-86(128)46-32-24-16-8)94-105(131)92(106(94)132)72-54-48-68-36-34-38-78-88(68)98(72)116-110(114-78,61-137-81(123)41-27-19-11-3)62-138-82(124)42-28-20-12-4/h33-38,47-58,91,93-96,103-108,113-120,129-134H,9-32,39-46,59-66H2,1-8H3/q+1.
What are the key properties of [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?
[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 has a molecular weight of 1957.44 g/mol, XLogP of 19.07, 54 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 130346367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).