2-ethyl-N-(methoxymethyl)-2-methyl-5-pyridin-4-yl-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]decanamide

C69H90N5O2+ — CID 59933537

IUPAC2-ethyl-N-(methoxymethyl)-2-methyl-5-pyridin-4-yl-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]decanamide
SMILESCCC(CCC(CCC(C)(CC)C(=O)NCOC)c1ccncc1)C1CCN(CCCCC2=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)CC1
InChIInChI=1S/C69H89N5O2/c1-11-49(27-28-50(51-38-43-70-44-39-51)37-42-69(7,12-2)66(75)71-48-76-10)52-40-46-74(47-41-52)45-18-17-24-57-53(31-35-62-67(3,4)64-58-25-15-13-20-55(58)29-33-60(64)72(62)8)22-19-23-54(57)32-36-63-68(5,6)65-59-26-16-14-21-56(59)30-34-61(65)73(63)9/h13-16,20-21,25-26,29-36,38-39,43-44,49-50,52H,11-12,17-19,22-24,27-28,37,40-42,45-48H2,1-10H3/p+1
InChIKeyMMQDWIOWASJMRG-UHFFFAOYSA-O
MW1021.51 g/mol
LogP16.06
Rot. Bonds21

About 2-ethyl-N-(methoxymethyl)-2-methyl-5-pyridin-4-yl-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]decanamide

2-ethyl-N-(methoxymethyl)-2-methyl-5-pyridin-4-yl-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]decanamide (PubChem CID 59933537) has the molecular formula C69H90N5O2+ and a molecular weight of 1021.51 g/mol. Its IUPAC name is 2-ethyl-N-(methoxymethyl)-2-methyl-5-pyridin-4-yl-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]decanamide.

Molecular Properties

Compound Name2-ethyl-N-(methoxymethyl)-2-methyl-5-pyridin-4-yl-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]decanamide
PubChem CID59933537
Molecular FormulaC69H90N5O2+
Molecular Weight1021.51 g/mol
Exact Mass1020.71
IUPAC Name2-ethyl-N-(methoxymethyl)-2-methyl-5-pyridin-4-yl-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]decanamide
SMILESCCC(CCC(CCC(C)(CC)C(=O)NCOC)c1ccncc1)C1CCN(CCCCC2=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)CC1
InChIInChI=1S/C69H89N5O2/c1-11-49(27-28-50(51-38-43-70-44-39-51)37-42-69(7,12-2)66(75)71-48-76-10)52-40-46-74(47-41-52)45-18-17-24-57-53(31-35-62-67(3,4)64-58-25-15-13-20-55(58)29-33-60(64)72(62)8)22-19-23-54(57)32-36-63-68(5,6)65-59-26-16-14-21-56(59)30-34-61(65)73(63)9/h13-16,20-21,25-26,29-36,38-39,43-44,49-50,52H,11-12,17-19,22-24,27-28,37,40-42,45-48H2,1-10H3/p+1
InChIKeyMMQDWIOWASJMRG-UHFFFAOYSA-O
XLogP16.06
TPSA60.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.51
LogP ≤ 516.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(methoxymethyl)-2-methyl-5-pyridin-4-yl-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]decanamide?
The IUPAC name of 2-ethyl-N-(methoxymethyl)-2-methyl-5-pyridin-4-yl-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]decanamide (CID 59933537) is 2-ethyl-N-(methoxymethyl)-2-methyl-5-pyridin-4-yl-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]decanamide.
What is the SMILES notation for 2-ethyl-N-(methoxymethyl)-2-methyl-5-pyridin-4-yl-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]decanamide?
The canonical SMILES for 2-ethyl-N-(methoxymethyl)-2-methyl-5-pyridin-4-yl-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]decanamide is CCC(CCC(CCC(C)(CC)C(=O)NCOC)c1ccncc1)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-ethyl-N-(methoxymethyl)-2-methyl-5-pyridin-4-yl-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]decanamide?
The InChIKey is MMQDWIOWASJMRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C69H89N5O2/c1-11-49(27-28-50(51-38-43-70-44-39-51)37-42-69(7,12-2)66(75)71-48-76-10)52-40-46-74(47-41-52)45-18-17-24-57-53(31-35-62-67(3,4)64-58-25-15-13-20-55(58)29-33-60(64)72(62)8)22-19-23-54(57)32-36-63-68(5,6)65-59-26-16-14-21-56(59)30-34-61(65)73(63)9/h13-16,20-21,25-26,29-36,38-39,43-44,49-50,52H,11-12,17-19,22-24,27-28,37,40-42,45-48H2,1-10H3/p+1.
What are the key properties of 2-ethyl-N-(methoxymethyl)-2-methyl-5-pyridin-4-yl-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]decanamide?
2-ethyl-N-(methoxymethyl)-2-methyl-5-pyridin-4-yl-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]decanamide has a molecular weight of 1021.51 g/mol, XLogP of 16.06, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(methoxymethyl)-2-methyl-5-pyridin-4-yl-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]decanamide is sourced from PubChem (CID 59933537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).