N-(2-aminoethyl)-3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]propanamide

C47H59N4OS+ — CID 118058494

About N-(2-aminoethyl)-3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]propanamide

N-(2-aminoethyl)-3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]propanamide (PubChem CID 118058494) has the molecular formula C47H59N4OS+ and a molecular weight of 728.08 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]propanamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]propanamide
• PubChem CID: 118058494
• Molecular Formula: C47H59N4OS+
• Molecular Weight: 728.08 g/mol
• Exact Mass: 727.44
• IUPAC Name: N-(2-aminoethyl)-3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]propanamide
• SMILES: CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2Sc2ccc(CCC(=O)NCCN)cc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C47H58N4OS/c1-7-32-50-40-18-11-9-16-38(40)46(3,4)42(50)27-23-35-14-13-15-36(24-28-43-47(5,6)39-17-10-12-19-41(39)51(43)33-8-2)45(35)53-37-25-20-34(21-26-37)22-29-44(52)49-31-30-48/h9-12,16-21,23-28H,7-8,13-15,22,29-33,48H2,1-6H3/p+1
• InChIKey: JWPJRRANCXBZHU-UHFFFAOYSA-O
• XLogP: 10.28
• TPSA: 61.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.08
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]propanamide?

The IUPAC name of N-(2-aminoethyl)-3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]propanamide (CID 118058494) is N-(2-aminoethyl)-3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]propanamide.

What is the SMILES notation for N-(2-aminoethyl)-3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]propanamide?

The canonical SMILES for N-(2-aminoethyl)-3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]propanamide is CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2Sc2ccc(CCC(=O)NCCN)cc2)C(C)(C)c2ccccc21.

What is the InChIKey of N-(2-aminoethyl)-3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]propanamide?

The InChIKey is JWPJRRANCXBZHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H58N4OS/c1-7-32-50-40-18-11-9-16-38(40)46(3,4)42(50)27-23-35-14-13-15-36(24-28-43-47(5,6)39-17-10-12-19-41(39)51(43)33-8-2)45(35)53-37-25-20-34(21-26-37)22-29-44(52)49-31-30-48/h9-12,16-21,23-28H,7-8,13-15,22,29-33,48H2,1-6H3/p+1.

What are the key properties of N-(2-aminoethyl)-3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]propanamide?

N-(2-aminoethyl)-3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]propanamide has a molecular weight of 728.08 g/mol, XLogP of 10.28, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 118058494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).