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

C38H45N3O3S — CID 52942421

IUPAC1-butyl-3-[(1-butylindol-1-ium-3-ylidene)-(1-butylindol-3-yl)methyl]indole;methanesulfonate
SMILESCCCCn1cc(C(=C2C=[N+](CCCC)c3ccccc32)c2cn(CCCC)c3ccccc23)c2ccccc21.CS(=O)(=O)[O-]
InChIInChI=1S/C37H42N3.CH4O3S/c1-4-7-22-38-25-31(28-16-10-13-19-34(28)38)37(32-26-39(23-8-5-2)35-20-14-11-17-29(32)35)33-27-40(24-9-6-3)36-21-15-12-18-30(33)36;1-5(2,3)4/h10-21,25-27H,4-9,22-24H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyFCOUNJVLKSUQJK-UHFFFAOYSA-M
MW623.86 g/mol
LogP8.85
Rot. Bonds11

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

1-butyl-3-[(1-butylindol-1-ium-3-ylidene)-(1-butylindol-3-yl)methyl]indole;methanesulfonate (PubChem CID 52942421) has the molecular formula C38H45N3O3S and a molecular weight of 623.86 g/mol. Its IUPAC name is 1-butyl-3-[(1-butylindol-1-ium-3-ylidene)-(1-butylindol-3-yl)methyl]indole;methanesulfonate.

Molecular Properties

Compound Name1-butyl-3-[(1-butylindol-1-ium-3-ylidene)-(1-butylindol-3-yl)methyl]indole;methanesulfonate
PubChem CID52942421
Molecular FormulaC38H45N3O3S
Molecular Weight623.86 g/mol
Exact Mass623.32
IUPAC Name1-butyl-3-[(1-butylindol-1-ium-3-ylidene)-(1-butylindol-3-yl)methyl]indole;methanesulfonate
SMILESCCCCn1cc(C(=C2C=[N+](CCCC)c3ccccc32)c2cn(CCCC)c3ccccc23)c2ccccc21.CS(=O)(=O)[O-]
InChIInChI=1S/C37H42N3.CH4O3S/c1-4-7-22-38-25-31(28-16-10-13-19-34(28)38)37(32-26-39(23-8-5-2)35-20-14-11-17-29(32)35)33-27-40(24-9-6-3)36-21-15-12-18-30(33)36;1-5(2,3)4/h10-21,25-27H,4-9,22-24H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyFCOUNJVLKSUQJK-UHFFFAOYSA-M
XLogP8.85
TPSA70.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.86
LogP ≤ 58.85
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'}

Analyze 1-butyl-3-[(1-butylindol-1-ium-3-ylidene)-(1-butylindol-3-yl)methyl]indole;methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(1-butylindol-1-ium-3-ylidene)-(1-butylindol-3-yl)methyl]indole;methanesulfonate?
The IUPAC name of 1-butyl-3-[(1-butylindol-1-ium-3-ylidene)-(1-butylindol-3-yl)methyl]indole;methanesulfonate (CID 52942421) is 1-butyl-3-[(1-butylindol-1-ium-3-ylidene)-(1-butylindol-3-yl)methyl]indole;methanesulfonate.
What is the SMILES notation for 1-butyl-3-[(1-butylindol-1-ium-3-ylidene)-(1-butylindol-3-yl)methyl]indole;methanesulfonate?
The canonical SMILES for 1-butyl-3-[(1-butylindol-1-ium-3-ylidene)-(1-butylindol-3-yl)methyl]indole;methanesulfonate is CCCCn1cc(C(=C2C=[N+](CCCC)c3ccccc32)c2cn(CCCC)c3ccccc23)c2ccccc21.CS(=O)(=O)[O-].
What is the InChIKey of 1-butyl-3-[(1-butylindol-1-ium-3-ylidene)-(1-butylindol-3-yl)methyl]indole;methanesulfonate?
The InChIKey is FCOUNJVLKSUQJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H42N3.CH4O3S/c1-4-7-22-38-25-31(28-16-10-13-19-34(28)38)37(32-26-39(23-8-5-2)35-20-14-11-17-29(32)35)33-27-40(24-9-6-3)36-21-15-12-18-30(33)36;1-5(2,3)4/h10-21,25-27H,4-9,22-24H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-butyl-3-[(1-butylindol-1-ium-3-ylidene)-(1-butylindol-3-yl)methyl]indole;methanesulfonate?
1-butyl-3-[(1-butylindol-1-ium-3-ylidene)-(1-butylindol-3-yl)methyl]indole;methanesulfonate has a molecular weight of 623.86 g/mol, XLogP of 8.85, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1-butylindol-1-ium-3-ylidene)-(1-butylindol-3-yl)methyl]indole;methanesulfonate is sourced from PubChem (CID 52942421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).