1-ethyl-3-[(1-ethylindol-1-ium-3-ylidene)-(1-ethylindol-3-yl)methyl]indole;methanesulfonate

C32H33N3O3S — CID 52942542

IUPAC1-ethyl-3-[(1-ethylindol-1-ium-3-ylidene)-(1-ethylindol-3-yl)methyl]indole;methanesulfonate
SMILESCCn1cc(C(=C2C=[N+](CC)c3ccccc32)c2cn(CC)c3ccccc23)c2ccccc21.CS(=O)(=O)[O-]
InChIInChI=1S/C31H30N3.CH4O3S/c1-4-32-19-25(22-13-7-10-16-28(22)32)31(26-20-33(5-2)29-17-11-8-14-23(26)29)27-21-34(6-3)30-18-12-9-15-24(27)30;1-5(2,3)4/h7-21H,4-6H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyHMEUUBYJMIBFNI-UHFFFAOYSA-M
MW539.70 g/mol
LogP6.50
Rot. Bonds5

About 1-ethyl-3-[(1-ethylindol-1-ium-3-ylidene)-(1-ethylindol-3-yl)methyl]indole;methanesulfonate

1-ethyl-3-[(1-ethylindol-1-ium-3-ylidene)-(1-ethylindol-3-yl)methyl]indole;methanesulfonate (PubChem CID 52942542) has the molecular formula C32H33N3O3S and a molecular weight of 539.70 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylindol-1-ium-3-ylidene)-(1-ethylindol-3-yl)methyl]indole;methanesulfonate.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylindol-1-ium-3-ylidene)-(1-ethylindol-3-yl)methyl]indole;methanesulfonate
PubChem CID52942542
Molecular FormulaC32H33N3O3S
Molecular Weight539.70 g/mol
Exact Mass539.22
IUPAC Name1-ethyl-3-[(1-ethylindol-1-ium-3-ylidene)-(1-ethylindol-3-yl)methyl]indole;methanesulfonate
SMILESCCn1cc(C(=C2C=[N+](CC)c3ccccc32)c2cn(CC)c3ccccc23)c2ccccc21.CS(=O)(=O)[O-]
InChIInChI=1S/C31H30N3.CH4O3S/c1-4-32-19-25(22-13-7-10-16-28(22)32)31(26-20-33(5-2)29-17-11-8-14-23(26)29)27-21-34(6-3)30-18-12-9-15-24(27)30;1-5(2,3)4/h7-21H,4-6H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyHMEUUBYJMIBFNI-UHFFFAOYSA-M
XLogP6.50
TPSA70.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylindol-1-ium-3-ylidene)-(1-ethylindol-3-yl)methyl]indole;methanesulfonate?
The IUPAC name of 1-ethyl-3-[(1-ethylindol-1-ium-3-ylidene)-(1-ethylindol-3-yl)methyl]indole;methanesulfonate (CID 52942542) is 1-ethyl-3-[(1-ethylindol-1-ium-3-ylidene)-(1-ethylindol-3-yl)methyl]indole;methanesulfonate.
What is the SMILES notation for 1-ethyl-3-[(1-ethylindol-1-ium-3-ylidene)-(1-ethylindol-3-yl)methyl]indole;methanesulfonate?
The canonical SMILES for 1-ethyl-3-[(1-ethylindol-1-ium-3-ylidene)-(1-ethylindol-3-yl)methyl]indole;methanesulfonate is CCn1cc(C(=C2C=[N+](CC)c3ccccc32)c2cn(CC)c3ccccc23)c2ccccc21.CS(=O)(=O)[O-].
What is the InChIKey of 1-ethyl-3-[(1-ethylindol-1-ium-3-ylidene)-(1-ethylindol-3-yl)methyl]indole;methanesulfonate?
The InChIKey is HMEUUBYJMIBFNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H30N3.CH4O3S/c1-4-32-19-25(22-13-7-10-16-28(22)32)31(26-20-33(5-2)29-17-11-8-14-23(26)29)27-21-34(6-3)30-18-12-9-15-24(27)30;1-5(2,3)4/h7-21H,4-6H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-ethyl-3-[(1-ethylindol-1-ium-3-ylidene)-(1-ethylindol-3-yl)methyl]indole;methanesulfonate?
1-ethyl-3-[(1-ethylindol-1-ium-3-ylidene)-(1-ethylindol-3-yl)methyl]indole;methanesulfonate has a molecular weight of 539.70 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylindol-1-ium-3-ylidene)-(1-ethylindol-3-yl)methyl]indole;methanesulfonate is sourced from PubChem (CID 52942542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).