1,5-bis(sulfanyl)pentan-3-yl 4-[2-[2-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,3-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butanoate

C31H45N2O4S2+ — CID 123892319

About 1,5-bis(sulfanyl)pentan-3-yl 4-[2-[2-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,3-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butanoate

1,5-bis(sulfanyl)pentan-3-yl 4-[2-[2-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,3-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butanoate (PubChem CID 123892319) has the molecular formula C31H45N2O4S2+ and a molecular weight of 573.85 g/mol. Its IUPAC name is 1,5-bis(sulfanyl)pentan-3-yl 4-[2-[2-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,3-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butanoate.

Molecular Properties

• Compound Name: 1,5-bis(sulfanyl)pentan-3-yl 4-[2-[2-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,3-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butanoate
• PubChem CID: 123892319
• Molecular Formula: C31H45N2O4S2+
• Molecular Weight: 573.85 g/mol
• Exact Mass: 573.28
• IUPAC Name: 1,5-bis(sulfanyl)pentan-3-yl 4-[2-[2-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,3-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butanoate
• SMILES: CC1(C)C(C=CC2=CC=C(N(CCO)CCO)CC2)=[N+](CCCC(=O)OC(CCS)CCS)c2ccccc21
• InChI: InChI=1S/C31H44N2O4S2/c1-31(2)27-6-3-4-7-28(27)33(17-5-8-30(36)37-26(15-22-38)16-23-39)29(31)14-11-24-9-12-25(13-10-24)32(18-20-34)19-21-35/h3-4,6-7,9,11-12,14,26,34-35H,5,8,10,13,15-23H2,1-2H3,(H-,38,39)/p+1
• InChIKey: JPFAHXDPZKSRQL-UHFFFAOYSA-O
• XLogP: 4.84
• TPSA: 73.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.85
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(sulfanyl)pentan-3-yl 4-[2-[2-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,3-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butanoate?

The IUPAC name of 1,5-bis(sulfanyl)pentan-3-yl 4-[2-[2-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,3-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butanoate (CID 123892319) is 1,5-bis(sulfanyl)pentan-3-yl 4-[2-[2-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,3-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butanoate.

What is the SMILES notation for 1,5-bis(sulfanyl)pentan-3-yl 4-[2-[2-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,3-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butanoate?

The canonical SMILES for 1,5-bis(sulfanyl)pentan-3-yl 4-[2-[2-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,3-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butanoate is CC1(C)C(C=CC2=CC=C(N(CCO)CCO)CC2)=[N+](CCCC(=O)OC(CCS)CCS)c2ccccc21.

What is the InChIKey of 1,5-bis(sulfanyl)pentan-3-yl 4-[2-[2-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,3-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butanoate?

The InChIKey is JPFAHXDPZKSRQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H44N2O4S2/c1-31(2)27-6-3-4-7-28(27)33(17-5-8-30(36)37-26(15-22-38)16-23-39)29(31)14-11-24-9-12-25(13-10-24)32(18-20-34)19-21-35/h3-4,6-7,9,11-12,14,26,34-35H,5,8,10,13,15-23H2,1-2H3,(H-,38,39)/p+1.

What are the key properties of 1,5-bis(sulfanyl)pentan-3-yl 4-[2-[2-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,3-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butanoate?

1,5-bis(sulfanyl)pentan-3-yl 4-[2-[2-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,3-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butanoate has a molecular weight of 573.85 g/mol, XLogP of 4.84, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-bis(sulfanyl)pentan-3-yl 4-[2-[2-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,3-dien-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butanoate is sourced from PubChem (CID 123892319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).