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

C29H27N3O3S — CID 52946138

IUPACmethanesulfonate;1-methyl-3-[(1-methylindol-1-ium-3-ylidene)-(1-methylindol-3-yl)methyl]indole
SMILESCS(=O)(=O)[O-].Cn1cc(C(=C2C=[N+](C)c3ccccc32)c2cn(C)c3ccccc23)c2ccccc21
InChIInChI=1S/C28H24N3.CH4O3S/c1-29-16-22(19-10-4-7-13-25(19)29)28(23-17-30(2)26-14-8-5-11-20(23)26)24-18-31(3)27-15-9-6-12-21(24)27;1-5(2,3)4/h4-18H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyODWRGSAZWIQMQO-UHFFFAOYSA-M
MW497.62 g/mol
LogP5.15
Rot. Bonds2

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

methanesulfonate;1-methyl-3-[(1-methylindol-1-ium-3-ylidene)-(1-methylindol-3-yl)methyl]indole (PubChem CID 52946138) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is methanesulfonate;1-methyl-3-[(1-methylindol-1-ium-3-ylidene)-(1-methylindol-3-yl)methyl]indole.

Molecular Properties

Compound Namemethanesulfonate;1-methyl-3-[(1-methylindol-1-ium-3-ylidene)-(1-methylindol-3-yl)methyl]indole
PubChem CID52946138
Molecular FormulaC29H27N3O3S
Molecular Weight497.62 g/mol
Exact Mass497.18
IUPAC Namemethanesulfonate;1-methyl-3-[(1-methylindol-1-ium-3-ylidene)-(1-methylindol-3-yl)methyl]indole
SMILESCS(=O)(=O)[O-].Cn1cc(C(=C2C=[N+](C)c3ccccc32)c2cn(C)c3ccccc23)c2ccccc21
InChIInChI=1S/C28H24N3.CH4O3S/c1-29-16-22(19-10-4-7-13-25(19)29)28(23-17-30(2)26-14-8-5-11-20(23)26)24-18-31(3)27-15-9-6-12-21(24)27;1-5(2,3)4/h4-18H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyODWRGSAZWIQMQO-UHFFFAOYSA-M
XLogP5.15
TPSA70.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.15
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 methanesulfonate;1-methyl-3-[(1-methylindol-1-ium-3-ylidene)-(1-methylindol-3-yl)methyl]indole?
The IUPAC name of methanesulfonate;1-methyl-3-[(1-methylindol-1-ium-3-ylidene)-(1-methylindol-3-yl)methyl]indole (CID 52946138) is methanesulfonate;1-methyl-3-[(1-methylindol-1-ium-3-ylidene)-(1-methylindol-3-yl)methyl]indole.
What is the SMILES notation for methanesulfonate;1-methyl-3-[(1-methylindol-1-ium-3-ylidene)-(1-methylindol-3-yl)methyl]indole?
The canonical SMILES for methanesulfonate;1-methyl-3-[(1-methylindol-1-ium-3-ylidene)-(1-methylindol-3-yl)methyl]indole is CS(=O)(=O)[O-].Cn1cc(C(=C2C=[N+](C)c3ccccc32)c2cn(C)c3ccccc23)c2ccccc21.
What is the InChIKey of methanesulfonate;1-methyl-3-[(1-methylindol-1-ium-3-ylidene)-(1-methylindol-3-yl)methyl]indole?
The InChIKey is ODWRGSAZWIQMQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H24N3.CH4O3S/c1-29-16-22(19-10-4-7-13-25(19)29)28(23-17-30(2)26-14-8-5-11-20(23)26)24-18-31(3)27-15-9-6-12-21(24)27;1-5(2,3)4/h4-18H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methanesulfonate;1-methyl-3-[(1-methylindol-1-ium-3-ylidene)-(1-methylindol-3-yl)methyl]indole?
methanesulfonate;1-methyl-3-[(1-methylindol-1-ium-3-ylidene)-(1-methylindol-3-yl)methyl]indole has a molecular weight of 497.62 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;1-methyl-3-[(1-methylindol-1-ium-3-ylidene)-(1-methylindol-3-yl)methyl]indole is sourced from PubChem (CID 52946138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).