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

C35H39N3O3S — CID 52949722

IUPACmethanesulfonate;1-propyl-3-[(1-propylindol-1-ium-3-ylidene)-(1-propylindol-3-yl)methyl]indole
SMILESCCCn1cc(C(=C2C=[N+](CCC)c3ccccc32)c2cn(CCC)c3ccccc23)c2ccccc21.CS(=O)(=O)[O-]
InChIInChI=1S/C34H36N3.CH4O3S/c1-4-19-35-22-28(25-13-7-10-16-31(25)35)34(29-23-36(20-5-2)32-17-11-8-14-26(29)32)30-24-37(21-6-3)33-18-12-9-15-27(30)33;1-5(2,3)4/h7-18,22-24H,4-6,19-21H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyZKDOOCLCRGMJDR-UHFFFAOYSA-M
MW581.78 g/mol
LogP7.67
Rot. Bonds8

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

methanesulfonate;1-propyl-3-[(1-propylindol-1-ium-3-ylidene)-(1-propylindol-3-yl)methyl]indole (PubChem CID 52949722) has the molecular formula C35H39N3O3S and a molecular weight of 581.78 g/mol. Its IUPAC name is methanesulfonate;1-propyl-3-[(1-propylindol-1-ium-3-ylidene)-(1-propylindol-3-yl)methyl]indole.

Molecular Properties

Compound Namemethanesulfonate;1-propyl-3-[(1-propylindol-1-ium-3-ylidene)-(1-propylindol-3-yl)methyl]indole
PubChem CID52949722
Molecular FormulaC35H39N3O3S
Molecular Weight581.78 g/mol
Exact Mass581.27
IUPAC Namemethanesulfonate;1-propyl-3-[(1-propylindol-1-ium-3-ylidene)-(1-propylindol-3-yl)methyl]indole
SMILESCCCn1cc(C(=C2C=[N+](CCC)c3ccccc32)c2cn(CCC)c3ccccc23)c2ccccc21.CS(=O)(=O)[O-]
InChIInChI=1S/C34H36N3.CH4O3S/c1-4-19-35-22-28(25-13-7-10-16-31(25)35)34(29-23-36(20-5-2)32-17-11-8-14-26(29)32)30-24-37(21-6-3)33-18-12-9-15-27(30)33;1-5(2,3)4/h7-18,22-24H,4-6,19-21H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyZKDOOCLCRGMJDR-UHFFFAOYSA-M
XLogP7.67
TPSA70.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.78
LogP ≤ 57.67
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-propyl-3-[(1-propylindol-1-ium-3-ylidene)-(1-propylindol-3-yl)methyl]indole?
The IUPAC name of methanesulfonate;1-propyl-3-[(1-propylindol-1-ium-3-ylidene)-(1-propylindol-3-yl)methyl]indole (CID 52949722) is methanesulfonate;1-propyl-3-[(1-propylindol-1-ium-3-ylidene)-(1-propylindol-3-yl)methyl]indole.
What is the SMILES notation for methanesulfonate;1-propyl-3-[(1-propylindol-1-ium-3-ylidene)-(1-propylindol-3-yl)methyl]indole?
The canonical SMILES for methanesulfonate;1-propyl-3-[(1-propylindol-1-ium-3-ylidene)-(1-propylindol-3-yl)methyl]indole is CCCn1cc(C(=C2C=[N+](CCC)c3ccccc32)c2cn(CCC)c3ccccc23)c2ccccc21.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;1-propyl-3-[(1-propylindol-1-ium-3-ylidene)-(1-propylindol-3-yl)methyl]indole?
The InChIKey is ZKDOOCLCRGMJDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H36N3.CH4O3S/c1-4-19-35-22-28(25-13-7-10-16-31(25)35)34(29-23-36(20-5-2)32-17-11-8-14-26(29)32)30-24-37(21-6-3)33-18-12-9-15-27(30)33;1-5(2,3)4/h7-18,22-24H,4-6,19-21H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methanesulfonate;1-propyl-3-[(1-propylindol-1-ium-3-ylidene)-(1-propylindol-3-yl)methyl]indole?
methanesulfonate;1-propyl-3-[(1-propylindol-1-ium-3-ylidene)-(1-propylindol-3-yl)methyl]indole has a molecular weight of 581.78 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;1-propyl-3-[(1-propylindol-1-ium-3-ylidene)-(1-propylindol-3-yl)methyl]indole is sourced from PubChem (CID 52949722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).