1-butyl-4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]-2,5-dimethylpyrrole-3-carbaldehyde;methanesulfonate

C26H35N3O4S — CID 11663090

IUPAC1-butyl-4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]-2,5-dimethylpyrrole-3-carbaldehyde;methanesulfonate
SMILESCCCCn1c(C)c(C=O)c(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c1C.CS(=O)(=O)[O-]
InChIInChI=1S/C25H32N3O.CH4O3S/c1-7-8-15-28-18(2)23(24(17-29)19(28)3)13-11-21-10-9-20-16-22(26(4)5)12-14-25(20)27(21)6;1-5(2,3)4/h9-14,16-17H,7-8,15H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyAXXRWLBHGHVSQF-UHFFFAOYSA-M
MW485.65 g/mol
LogP4.09
Rot. Bonds7

About 1-butyl-4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]-2,5-dimethylpyrrole-3-carbaldehyde;methanesulfonate

1-butyl-4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]-2,5-dimethylpyrrole-3-carbaldehyde;methanesulfonate (PubChem CID 11663090) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 1-butyl-4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]-2,5-dimethylpyrrole-3-carbaldehyde;methanesulfonate.

Molecular Properties

Compound Name1-butyl-4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]-2,5-dimethylpyrrole-3-carbaldehyde;methanesulfonate
PubChem CID11663090
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name1-butyl-4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]-2,5-dimethylpyrrole-3-carbaldehyde;methanesulfonate
SMILESCCCCn1c(C)c(C=O)c(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c1C.CS(=O)(=O)[O-]
InChIInChI=1S/C25H32N3O.CH4O3S/c1-7-8-15-28-18(2)23(24(17-29)19(28)3)13-11-21-10-9-20-16-22(26(4)5)12-14-25(20)27(21)6;1-5(2,3)4/h9-14,16-17H,7-8,15H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyAXXRWLBHGHVSQF-UHFFFAOYSA-M
XLogP4.09
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-butyl-4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]-2,5-dimethylpyrrole-3-carbaldehyde;methanesulfonate?
The IUPAC name of 1-butyl-4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]-2,5-dimethylpyrrole-3-carbaldehyde;methanesulfonate (CID 11663090) is 1-butyl-4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]-2,5-dimethylpyrrole-3-carbaldehyde;methanesulfonate.
What is the SMILES notation for 1-butyl-4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]-2,5-dimethylpyrrole-3-carbaldehyde;methanesulfonate?
The canonical SMILES for 1-butyl-4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]-2,5-dimethylpyrrole-3-carbaldehyde;methanesulfonate is CCCCn1c(C)c(C=O)c(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c1C.CS(=O)(=O)[O-].
What is the InChIKey of 1-butyl-4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]-2,5-dimethylpyrrole-3-carbaldehyde;methanesulfonate?
The InChIKey is AXXRWLBHGHVSQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H32N3O.CH4O3S/c1-7-8-15-28-18(2)23(24(17-29)19(28)3)13-11-21-10-9-20-16-22(26(4)5)12-14-25(20)27(21)6;1-5(2,3)4/h9-14,16-17H,7-8,15H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-butyl-4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]-2,5-dimethylpyrrole-3-carbaldehyde;methanesulfonate?
1-butyl-4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]-2,5-dimethylpyrrole-3-carbaldehyde;methanesulfonate has a molecular weight of 485.65 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]-2,5-dimethylpyrrole-3-carbaldehyde;methanesulfonate is sourced from PubChem (CID 11663090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).