[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

C54H66N4O10 — CID 91133527

IUPAC[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
SMILESC=C=C=C=CC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3ccc(C4C(O)C(C5=CCC6CC=CC7=NC(COC(=O)CCCCC)(COC(=O)CCCCC)N=C5C76)C4O)c(c23)N1
InChIInChI=1S/C54H66N4O10/c1-5-9-13-23-41(59)65-31-53(32-66-42(60)24-14-10-6-2)55-39-21-17-19-35-27-29-37(49(57-53)45(35)39)47-51(63)48(52(47)64)38-30-28-36-20-18-22-40-46(36)50(38)58-54(56-40,33-67-43(61)25-15-11-7-3)34-68-44(62)26-16-12-8-4/h17-19,21-23,27,29-30,36,46-48,51-52,55,57,63-64H,1,6-8,10-12,14-16,20,24-26,28,31-34H2,2-4H3
InChIKeyLZIMHAWXFPRGRD-UHFFFAOYSA-N
MW931.14 g/mol
LogP8.49
Rot. Bonds23

About [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

[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 (PubChem CID 91133527) has the molecular formula C54H66N4O10 and a molecular weight of 931.14 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID91133527
Molecular FormulaC54H66N4O10
Molecular Weight931.14 g/mol
Exact Mass930.48
IUPAC Name[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
SMILESC=C=C=C=CC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3ccc(C4C(O)C(C5=CCC6CC=CC7=NC(COC(=O)CCCCC)(COC(=O)CCCCC)N=C5C76)C4O)c(c23)N1
InChIInChI=1S/C54H66N4O10/c1-5-9-13-23-41(59)65-31-53(32-66-42(60)24-14-10-6-2)55-39-21-17-19-35-27-29-37(49(57-53)45(35)39)47-51(63)48(52(47)64)38-30-28-36-20-18-22-40-46(36)50(38)58-54(56-40,33-67-43(61)25-15-11-7-3)34-68-44(62)26-16-12-8-4/h17-19,21-23,27,29-30,36,46-48,51-52,55,57,63-64H,1,6-8,10-12,14-16,20,24-26,28,31-34H2,2-4H3
InChIKeyLZIMHAWXFPRGRD-UHFFFAOYSA-N
XLogP8.49
TPSA194.44 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.14
LogP ≤ 58.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[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
[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-[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
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-ethyl-2-tridecyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diol
CID 22095502
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
[4-[(3Z)-3-[2-(heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamoyloxymethyl)-2-(heptadecylcarbamoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(heptadecylcarbamoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl N-heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamate;molecular hydrogen
CID 176530079
[4-[3-[2,2-bis(hexanoyloxymethyl)-1,3,6a,9b-tetrahydroperimidin-4-yl]-2,4-dihydroxycyclobutyl]-2-(hexanoyloxymethyl)-1,3,3a,4-tetrahydroperimidin-2-yl]methyl hexanoate
CID 59081786
decanoic acid;pyrene
CID 87535233
pyrene;tetradecanoic acid
CID 161467828
(4-ethyl-1H-phenalen-1-yl) hexanoate
CID 174761488

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C=C=C=CC(=O)OCC1(COC(=O)CCCCC)Nc2cccc3ccc(C4C(O)C(C5=CCC6CC=CC7=NC(COC(=O)CCCCC)(COC(=O)CCCCC)N=C5C76)C4O)c(c23)N1.
What is the InChIKey of [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?
The InChIKey is LZIMHAWXFPRGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66N4O10/c1-5-9-13-23-41(59)65-31-53(32-66-42(60)24-14-10-6-2)55-39-21-17-19-35-27-29-37(49(57-53)45(35)39)47-51(63)48(52(47)64)38-30-28-36-20-18-22-40-46(36)50(38)58-54(56-40,33-67-43(61)25-15-11-7-3)34-68-44(62)26-16-12-8-4/h17-19,21-23,27,29-30,36,46-48,51-52,55,57,63-64H,1,6-8,10-12,14-16,20,24-26,28,31-34H2,2-4H3.
What are the key properties of [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?
[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 has a molecular weight of 931.14 g/mol, XLogP of 8.49, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 91133527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).