1,3,3-trimethyl-2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfanyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole

C41H51N2O3S+ — CID 91870205

About 1,3,3-trimethyl-2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfanyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole

1,3,3-trimethyl-2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfanyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole (PubChem CID 91870205) has the molecular formula C41H51N2O3S+ and a molecular weight of 651.94 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfanyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfanyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole
• PubChem CID: 91870205
• Molecular Formula: C41H51N2O3S+
• Molecular Weight: 651.94 g/mol
• Exact Mass: 651.36
• IUPAC Name: 1,3,3-trimethyl-2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfanyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole
• SMILES: C#CCOCCOCCOCCSC1=C(C=CC2=[N+](C)c3ccccc3C2(C)C)CCCC1=CC=C1N(C)c2ccccc2C1(C)C
• InChI: InChI=1S/C41H51N2O3S/c1-8-24-44-25-26-45-27-28-46-29-30-47-39-31(20-22-37-40(2,3)33-16-9-11-18-35(33)42(37)6)14-13-15-32(39)21-23-38-41(4,5)34-17-10-12-19-36(34)43(38)7/h1,9-12,16-23H,13-15,24-30H2,2-7H3/q+1
• InChIKey: KNDNFLSRSAOPSR-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 33.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.94
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfanyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?

The IUPAC name of 1,3,3-trimethyl-2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfanyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole (CID 91870205) is 1,3,3-trimethyl-2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfanyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole.

What is the SMILES notation for 1,3,3-trimethyl-2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfanyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?

The canonical SMILES for 1,3,3-trimethyl-2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfanyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole is C#CCOCCOCCOCCSC1=C(C=CC2=[N+](C)c3ccccc3C2(C)C)CCCC1=CC=C1N(C)c2ccccc2C1(C)C.

What is the InChIKey of 1,3,3-trimethyl-2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfanyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?

The InChIKey is KNDNFLSRSAOPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N2O3S/c1-8-24-44-25-26-45-27-28-46-29-30-47-39-31(20-22-37-40(2,3)33-16-9-11-18-35(33)42(37)6)14-13-15-32(39)21-23-38-41(4,5)34-17-10-12-19-36(34)43(38)7/h1,9-12,16-23H,13-15,24-30H2,2-7H3/q+1.

What are the key properties of 1,3,3-trimethyl-2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfanyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?

1,3,3-trimethyl-2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfanyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole has a molecular weight of 651.94 g/mol, XLogP of 8.34, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3-trimethyl-2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylsulfanyl]-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole is sourced from PubChem (CID 91870205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).