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

C71H89N4O4+3 — CID 91572590

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

2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-2-methyl-8-[1-[4-[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]pyridin-1-ium-4-yl]decanoate (PubChem CID 91572590) has the molecular formula C71H89N4O4+3 and a molecular weight of 1062.52 g/mol. Its IUPAC name is 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-2-methyl-8-[1-[4-[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]pyridin-1-ium-4-yl]decanoate.

Molecular Properties

• Compound Name: 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-2-methyl-8-[1-[4-[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]pyridin-1-ium-4-yl]decanoate
• PubChem CID: 91572590
• Molecular Formula: C71H89N4O4+3
• Molecular Weight: 1062.52 g/mol
• Exact Mass: 1061.69
• IUPAC Name: 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-2-methyl-8-[1-[4-[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]pyridin-1-ium-4-yl]decanoate
• SMILES: CCC(CCC(CCC(C)(CC)C(=O)OCCO)c1cc[n+](CCO)cc1)c1cc[n+](CCCCC2=C(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCCC2=CC=C2N(C)c3ccc4ccccc4c3C2(C)C)cc1
• InChI: InChI=1S/C71H89N4O4/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/h12-15,19-20,24-25,28-35,37-40,43-46,51-52,76-77H,10-11,16-18,21-23,26-27,36,41-42,47-50H2,1-9H3/q+3
• InChIKey: DDPAGMKNEYZDOR-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 80.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.52
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-2-methyl-8-[1-[4-[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]pyridin-1-ium-4-yl]decanoate?

The IUPAC name of 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-2-methyl-8-[1-[4-[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]pyridin-1-ium-4-yl]decanoate (CID 91572590) is 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-2-methyl-8-[1-[4-[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]pyridin-1-ium-4-yl]decanoate.

What is the SMILES notation for 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-2-methyl-8-[1-[4-[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]pyridin-1-ium-4-yl]decanoate?

The canonical SMILES for 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-2-methyl-8-[1-[4-[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]pyridin-1-ium-4-yl]decanoate is CCC(CCC(CCC(C)(CC)C(=O)OCCO)c1cc[n+](CCO)cc1)c1cc[n+](CCCCC2=C(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCCC2=CC=C2N(C)c3ccc4ccccc4c3C2(C)C)cc1.

What is the InChIKey of 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-2-methyl-8-[1-[4-[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]pyridin-1-ium-4-yl]decanoate?

The InChIKey is DDPAGMKNEYZDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H89N4O4/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/h12-15,19-20,24-25,28-35,37-40,43-46,51-52,76-77H,10-11,16-18,21-23,26-27,36,41-42,47-50H2,1-9H3/q+3.

What are the key properties of 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-2-methyl-8-[1-[4-[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]pyridin-1-ium-4-yl]decanoate?

2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-2-methyl-8-[1-[4-[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]pyridin-1-ium-4-yl]decanoate has a molecular weight of 1062.52 g/mol, XLogP of 14.50, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl 2-ethyl-5-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-2-methyl-8-[1-[4-[2-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-6-[2-(1,1,3-trimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]butyl]pyridin-1-ium-4-yl]decanoate is sourced from PubChem (CID 91572590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).