hydrogen sulfate;4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline

C20H24N2O5S — CID 6453846

IUPAChydrogen sulfate;4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
SMILESCOc1ccc(N/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.O=S(=O)([O-])O
InChIInChI=1S/C20H22N2O.H2O4S/c1-20(2)17-7-5-6-8-18(17)22(3)19(20)13-14-21-15-9-11-16(23-4)12-10-15;1-5(2,3)4/h5-14H,1-4H3;(H2,1,2,3,4)
InChIKeyVQWAIAQQRBMRKH-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.33
Rot. Bonds4

About hydrogen sulfate;4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline

hydrogen sulfate;4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline (PubChem CID 6453846) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is hydrogen sulfate;4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline.

Molecular Properties

Compound Namehydrogen sulfate;4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
PubChem CID6453846
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Namehydrogen sulfate;4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
SMILESCOc1ccc(N/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.O=S(=O)([O-])O
InChIInChI=1S/C20H22N2O.H2O4S/c1-20(2)17-7-5-6-8-18(17)22(3)19(20)13-14-21-15-9-11-16(23-4)12-10-15;1-5(2,3)4/h5-14H,1-4H3;(H2,1,2,3,4)
InChIKeyVQWAIAQQRBMRKH-UHFFFAOYSA-N
XLogP3.33
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline?
The IUPAC name of hydrogen sulfate;4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline (CID 6453846) is hydrogen sulfate;4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline.
What is the SMILES notation for hydrogen sulfate;4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline?
The canonical SMILES for hydrogen sulfate;4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline is COc1ccc(N/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline?
The InChIKey is VQWAIAQQRBMRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O.H2O4S/c1-20(2)17-7-5-6-8-18(17)22(3)19(20)13-14-21-15-9-11-16(23-4)12-10-15;1-5(2,3)4/h5-14H,1-4H3;(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline?
hydrogen sulfate;4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline has a molecular weight of 404.49 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 6453846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).