5-ethyl-20-methyl-6-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-7-thia-2,12,20-triaza-5-azoniapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3(11),4(8),5,9,12,14,16,18-nonaene iodide

C32H30IN5S — CID 21205404

About 5-ethyl-20-methyl-6-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-7-thia-2,12,20-triaza-5-azoniapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3(11),4(8),5,9,12,14,16,18-nonaene iodide

5-ethyl-20-methyl-6-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-7-thia-2,12,20-triaza-5-azoniapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3(11),4(8),5,9,12,14,16,18-nonaene iodide (PubChem CID 21205404) has the molecular formula C32H30IN5S and a molecular weight of 643.60 g/mol. Its IUPAC name is 5-ethyl-20-methyl-6-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-7-thia-2,12,20-triaza-5-azoniapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3(11),4(8),5,9,12,14,16,18-nonaene iodide.

Molecular Properties

• Compound Name: 5-ethyl-20-methyl-6-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-7-thia-2,12,20-triaza-5-azoniapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3(11),4(8),5,9,12,14,16,18-nonaene iodide
• PubChem CID: 21205404
• Molecular Formula: C32H30IN5S
• Molecular Weight: 643.60 g/mol
• Exact Mass: 643.13
• IUPAC Name: 5-ethyl-20-methyl-6-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-7-thia-2,12,20-triaza-5-azoniapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3(11),4(8),5,9,12,14,16,18-nonaene iodide
• SMILES: CC[n+]1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)sc2ccc3nc4c5ccccc5n(C)c4nc3c21.[I-]
• InChI: InChI=1S/C32H30N5S.HI/c1-6-37-27(17-11-16-26-32(2,3)21-13-8-10-15-24(21)35(26)4)38-25-19-18-22-29(30(25)37)34-31-28(33-22)20-12-7-9-14-23(20)36(31)5;/h7-19H,6H2,1-5H3;1H/q+1;/p-1
• InChIKey: SPFHMZMRNYRKRZ-UHFFFAOYSA-M
• XLogP: 4.13
• TPSA: 37.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.60
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 5-ethyl-20-methyl-6-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-7-thia-2,12,20-triaza-5-azoniapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3(11),4(8),5,9,12,14,16,18-nonaene iodide?

The IUPAC name of 5-ethyl-20-methyl-6-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-7-thia-2,12,20-triaza-5-azoniapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3(11),4(8),5,9,12,14,16,18-nonaene iodide (CID 21205404) is 5-ethyl-20-methyl-6-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-7-thia-2,12,20-triaza-5-azoniapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3(11),4(8),5,9,12,14,16,18-nonaene iodide.

What is the SMILES notation for 5-ethyl-20-methyl-6-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-7-thia-2,12,20-triaza-5-azoniapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3(11),4(8),5,9,12,14,16,18-nonaene iodide?

The canonical SMILES for 5-ethyl-20-methyl-6-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-7-thia-2,12,20-triaza-5-azoniapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3(11),4(8),5,9,12,14,16,18-nonaene iodide is CC[n+]1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)sc2ccc3nc4c5ccccc5n(C)c4nc3c21.[I-].

What is the InChIKey of 5-ethyl-20-methyl-6-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-7-thia-2,12,20-triaza-5-azoniapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3(11),4(8),5,9,12,14,16,18-nonaene iodide?

The InChIKey is SPFHMZMRNYRKRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H30N5S.HI/c1-6-37-27(17-11-16-26-32(2,3)21-13-8-10-15-24(21)35(26)4)38-25-19-18-22-29(30(25)37)34-31-28(33-22)20-12-7-9-14-23(20)36(31)5;/h7-19H,6H2,1-5H3;1H/q+1;/p-1.

What are the key properties of 5-ethyl-20-methyl-6-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-7-thia-2,12,20-triaza-5-azoniapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3(11),4(8),5,9,12,14,16,18-nonaene iodide?

5-ethyl-20-methyl-6-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-7-thia-2,12,20-triaza-5-azoniapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3(11),4(8),5,9,12,14,16,18-nonaene iodide has a molecular weight of 643.60 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-20-methyl-6-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-7-thia-2,12,20-triaza-5-azoniapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1,3(11),4(8),5,9,12,14,16,18-nonaene iodide is sourced from PubChem (CID 21205404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).