2-ethyl-8-[1-[4-[(6E)-2-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]-N-(methoxymethyl)-2-methyl-5-pyridin-4-yldecanamide

C71H94N5O4+ — CID 59933536

IUPAC2-ethyl-8-[1-[4-[(6E)-2-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]-N-(methoxymethyl)-2-methyl-5-pyridin-4-yldecanamide
SMILESCCC(CCC(CCC(C)(CC)C(=O)NCOC)c1ccncc1)C1CCN(CCCCC2=C(/C=C/C3=[N+](CCO)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(CCO)c3ccc4ccccc4c3C2(C)C)CC1
InChIInChI=1S/C71H93N5O4/c1-9-51(25-26-52(53-36-41-72-42-37-53)35-40-71(7,10-2)68(79)73-50-80-8)54-38-44-74(45-39-54)43-16-15-22-59-55(29-33-64-69(3,4)66-60-23-13-11-18-57(60)27-31-62(66)75(64)46-48-77)20-17-21-56(59)30-34-65-70(5,6)67-61-24-14-12-19-58(61)28-32-63(67)76(65)47-49-78/h11-14,18-19,23-24,27-34,36-37,41-42,51-52,54,77-78H,9-10,15-17,20-22,25-26,35,38-40,43-50H2,1-8H3/p+1
InChIKeyRPTCNLPAIUMBGE-UHFFFAOYSA-O
MW1081.56 g/mol
LogP14.78
Rot. Bonds25

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

2-ethyl-8-[1-[4-[(6E)-2-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]-N-(methoxymethyl)-2-methyl-5-pyridin-4-yldecanamide (PubChem CID 59933536) has the molecular formula C71H94N5O4+ and a molecular weight of 1081.56 g/mol. Its IUPAC name is 2-ethyl-8-[1-[4-[(6E)-2-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]-N-(methoxymethyl)-2-methyl-5-pyridin-4-yldecanamide.

Molecular Properties

Compound Name2-ethyl-8-[1-[4-[(6E)-2-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]-N-(methoxymethyl)-2-methyl-5-pyridin-4-yldecanamide
PubChem CID59933536
Molecular FormulaC71H94N5O4+
Molecular Weight1081.56 g/mol
Exact Mass1080.73
IUPAC Name2-ethyl-8-[1-[4-[(6E)-2-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]-N-(methoxymethyl)-2-methyl-5-pyridin-4-yldecanamide
SMILESCCC(CCC(CCC(C)(CC)C(=O)NCOC)c1ccncc1)C1CCN(CCCCC2=C(/C=C/C3=[N+](CCO)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(CCO)c3ccc4ccccc4c3C2(C)C)CC1
InChIInChI=1S/C71H93N5O4/c1-9-51(25-26-52(53-36-41-72-42-37-53)35-40-71(7,10-2)68(79)73-50-80-8)54-38-44-74(45-39-54)43-16-15-22-59-55(29-33-64-69(3,4)66-60-23-13-11-18-57(60)27-31-62(66)75(64)46-48-77)20-17-21-56(59)30-34-65-70(5,6)67-61-24-14-12-19-58(61)28-32-63(67)76(65)47-49-78/h11-14,18-19,23-24,27-34,36-37,41-42,51-52,54,77-78H,9-10,15-17,20-22,25-26,35,38-40,43-50H2,1-8H3/p+1
InChIKeyRPTCNLPAIUMBGE-UHFFFAOYSA-O
XLogP14.78
TPSA101.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.56
LogP ≤ 514.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-8-[1-[4-[(6E)-2-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]-N-(methoxymethyl)-2-methyl-5-pyridin-4-yldecanamide?
The IUPAC name of 2-ethyl-8-[1-[4-[(6E)-2-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]-N-(methoxymethyl)-2-methyl-5-pyridin-4-yldecanamide (CID 59933536) is 2-ethyl-8-[1-[4-[(6E)-2-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]-N-(methoxymethyl)-2-methyl-5-pyridin-4-yldecanamide.
What is the SMILES notation for 2-ethyl-8-[1-[4-[(6E)-2-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]-N-(methoxymethyl)-2-methyl-5-pyridin-4-yldecanamide?
The canonical SMILES for 2-ethyl-8-[1-[4-[(6E)-2-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]-N-(methoxymethyl)-2-methyl-5-pyridin-4-yldecanamide is CCC(CCC(CCC(C)(CC)C(=O)NCOC)c1ccncc1)C1CCN(CCCCC2=C(/C=C/C3=[N+](CCO)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(CCO)c3ccc4ccccc4c3C2(C)C)CC1.
What is the InChIKey of 2-ethyl-8-[1-[4-[(6E)-2-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]-N-(methoxymethyl)-2-methyl-5-pyridin-4-yldecanamide?
The InChIKey is RPTCNLPAIUMBGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C71H93N5O4/c1-9-51(25-26-52(53-36-41-72-42-37-53)35-40-71(7,10-2)68(79)73-50-80-8)54-38-44-74(45-39-54)43-16-15-22-59-55(29-33-64-69(3,4)66-60-23-13-11-18-57(60)27-31-62(66)75(64)46-48-77)20-17-21-56(59)30-34-65-70(5,6)67-61-24-14-12-19-58(61)28-32-63(67)76(65)47-49-78/h11-14,18-19,23-24,27-34,36-37,41-42,51-52,54,77-78H,9-10,15-17,20-22,25-26,35,38-40,43-50H2,1-8H3/p+1.
What are the key properties of 2-ethyl-8-[1-[4-[(6E)-2-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]-N-(methoxymethyl)-2-methyl-5-pyridin-4-yldecanamide?
2-ethyl-8-[1-[4-[(6E)-2-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]-N-(methoxymethyl)-2-methyl-5-pyridin-4-yldecanamide has a molecular weight of 1081.56 g/mol, XLogP of 14.78, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-8-[1-[4-[(6E)-2-[(E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]butyl]piperidin-4-yl]-N-(methoxymethyl)-2-methyl-5-pyridin-4-yldecanamide is sourced from PubChem (CID 59933536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).