N'-[4-[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]-N-(3-hydroxypropyl)pentanediamide iodide

C48H59IN4O3S — CID 10147663

About N'-[4-[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]-N-(3-hydroxypropyl)pentanediamide iodide

N'-[4-[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]-N-(3-hydroxypropyl)pentanediamide iodide (PubChem CID 10147663) has the molecular formula C48H59IN4O3S and a molecular weight of 899.00 g/mol. Its IUPAC name is N'-[4-[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]-N-(3-hydroxypropyl)pentanediamide iodide.

Molecular Properties

• Compound Name: N'-[4-[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]-N-(3-hydroxypropyl)pentanediamide iodide
• PubChem CID: 10147663
• Molecular Formula: C48H59IN4O3S
• Molecular Weight: 899.00 g/mol
• Exact Mass: 898.34
• IUPAC Name: N'-[4-[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]-N-(3-hydroxypropyl)pentanediamide iodide
• SMILES: CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2Sc2ccc(NC(=O)CCCC(=O)NCCCO)cc2)C(C)(C)c2ccccc21.[I-]
• InChI: InChI=1S/C48H58N4O3S.HI/c1-7-51-40-20-11-9-18-38(40)47(3,4)42(51)30-24-34-16-13-17-35(25-31-43-48(5,6)39-19-10-12-21-41(39)52(43)8-2)46(34)56-37-28-26-36(27-29-37)50-45(55)23-14-22-44(54)49-32-15-33-53;/h9-12,18-21,24-31,53H,7-8,13-17,22-23,32-33H2,1-6H3,(H-,49,50,54,55);1H
• InChIKey: SBUZTRKPTIVCFO-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 84.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.00
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]-N-(3-hydroxypropyl)pentanediamide iodide?

The IUPAC name of N'-[4-[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]-N-(3-hydroxypropyl)pentanediamide iodide (CID 10147663) is N'-[4-[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]-N-(3-hydroxypropyl)pentanediamide iodide.

What is the SMILES notation for N'-[4-[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]-N-(3-hydroxypropyl)pentanediamide iodide?

The canonical SMILES for N'-[4-[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]-N-(3-hydroxypropyl)pentanediamide iodide is CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2Sc2ccc(NC(=O)CCCC(=O)NCCCO)cc2)C(C)(C)c2ccccc21.[I-].

What is the InChIKey of N'-[4-[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]-N-(3-hydroxypropyl)pentanediamide iodide?

The InChIKey is SBUZTRKPTIVCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N4O3S.HI/c1-7-51-40-20-11-9-18-38(40)47(3,4)42(51)30-24-34-16-13-17-35(25-31-43-48(5,6)39-19-10-12-21-41(39)52(43)8-2)46(34)56-37-28-26-36(27-29-37)50-45(55)23-14-22-44(54)49-32-15-33-53;/h9-12,18-21,24-31,53H,7-8,13-17,22-23,32-33H2,1-6H3,(H-,49,50,54,55);1H.

What are the key properties of N'-[4-[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]-N-(3-hydroxypropyl)pentanediamide iodide?

N'-[4-[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]-N-(3-hydroxypropyl)pentanediamide iodide has a molecular weight of 899.00 g/mol, XLogP of 7.11, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]-N-(3-hydroxypropyl)pentanediamide iodide is sourced from PubChem (CID 10147663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).