2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methyl-8-[1-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]decanoate

C71H99N4O4+ — CID 59933534

IUPAC2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methyl-8-[1-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]decanoate
SMILESCCC(CCC(CCC(C)(CC)C(=O)OCCO)C1CCN(CCO)CC1)C1CCN(CCCCC2=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)CC1
InChIInChI=1S/C71H99N4O4/c1-10-51(26-27-52(54-39-45-75(46-40-54)47-48-76)36-41-71(7,11-2)68(78)79-50-49-77)53-37-43-74(44-38-53)42-17-16-23-59-55(30-34-64-69(3,4)66-60-24-14-12-19-57(60)28-32-62(66)72(64)8)21-18-22-56(59)31-35-65-70(5,6)67-61-25-15-13-20-58(61)29-33-63(67)73(65)9/h12-15,19-20,24-25,28-35,51-54,76-77H,10-11,16-18,21-23,26-27,36-50H2,1-9H3/q+1
InChIKeyFPWIFHXRVICJPS-UHFFFAOYSA-N
MW1072.60 g/mol
LogP15.01
Rot. Bonds23

About 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methyl-8-[1-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]decanoate

2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methyl-8-[1-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]decanoate (PubChem CID 59933534) has the molecular formula C71H99N4O4+ and a molecular weight of 1072.60 g/mol. Its IUPAC name is 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methyl-8-[1-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]decanoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methyl-8-[1-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]decanoate
PubChem CID59933534
Molecular FormulaC71H99N4O4+
Molecular Weight1072.60 g/mol
Exact Mass1071.77
IUPAC Name2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methyl-8-[1-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]decanoate
SMILESCCC(CCC(CCC(C)(CC)C(=O)OCCO)C1CCN(CCO)CC1)C1CCN(CCCCC2=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)CC1
InChIInChI=1S/C71H99N4O4/c1-10-51(26-27-52(54-39-45-75(46-40-54)47-48-76)36-41-71(7,11-2)68(78)79-50-49-77)53-37-43-74(44-38-53)42-17-16-23-59-55(30-34-64-69(3,4)66-60-24-14-12-19-57(60)28-32-62(66)72(64)8)21-18-22-56(59)31-35-65-70(5,6)67-61-25-15-13-20-58(61)29-33-63(67)73(65)9/h12-15,19-20,24-25,28-35,51-54,76-77H,10-11,16-18,21-23,26-27,36-50H2,1-9H3/q+1
InChIKeyFPWIFHXRVICJPS-UHFFFAOYSA-N
XLogP15.01
TPSA79.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.60
LogP ≤ 515.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methyl-8-[1-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]decanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methyl-8-[1-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]decanoate?
The IUPAC name of 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methyl-8-[1-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]decanoate (CID 59933534) is 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methyl-8-[1-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]decanoate.
What is the SMILES notation for 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methyl-8-[1-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]decanoate?
The canonical SMILES for 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methyl-8-[1-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]decanoate is CCC(CCC(CCC(C)(CC)C(=O)OCCO)C1CCN(CCO)CC1)C1CCN(CCCCC2=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)CC1.
What is the InChIKey of 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methyl-8-[1-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]decanoate?
The InChIKey is FPWIFHXRVICJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H99N4O4/c1-10-51(26-27-52(54-39-45-75(46-40-54)47-48-76)36-41-71(7,11-2)68(78)79-50-49-77)53-37-43-74(44-38-53)42-17-16-23-59-55(30-34-64-69(3,4)66-60-24-14-12-19-57(60)28-32-62(66)72(64)8)21-18-22-56(59)31-35-65-70(5,6)67-61-25-15-13-20-58(61)29-33-63(67)73(65)9/h12-15,19-20,24-25,28-35,51-54,76-77H,10-11,16-18,21-23,26-27,36-50H2,1-9H3/q+1.
What are the key properties of 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methyl-8-[1-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]decanoate?
2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methyl-8-[1-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]decanoate has a molecular weight of 1072.60 g/mol, XLogP of 15.01, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)piperidin-4-yl]-2-methyl-8-[1-[4-[(6E)-2-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[(2E)-2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]decanoate is sourced from PubChem (CID 59933534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).