hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium

C22H24N2O4S — CID 74934976

IUPAChydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium
SMILESCc1[nH]c2ccccc2c1C=CC1=[N+](C)c2ccccc2C1(C)C.O=S(=O)([O-])O
InChIInChI=1S/C22H22N2.H2O4S/c1-15-16(17-9-5-7-11-19(17)23-15)13-14-21-22(2,3)18-10-6-8-12-20(18)24(21)4;1-5(2,3)4/h5-14H,1-4H3;(H2,1,2,3,4)
InChIKeyMBYZGUOSPUUOCB-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.20
Rot. Bonds2

About hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium

hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium (PubChem CID 74934976) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium.

Molecular Properties

Compound Namehydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium
PubChem CID74934976
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Namehydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium
SMILESCc1[nH]c2ccccc2c1C=CC1=[N+](C)c2ccccc2C1(C)C.O=S(=O)([O-])O
InChIInChI=1S/C22H22N2.H2O4S/c1-15-16(17-9-5-7-11-19(17)23-15)13-14-21-22(2,3)18-10-6-8-12-20(18)24(21)4;1-5(2,3)4/h5-14H,1-4H3;(H2,1,2,3,4)
InChIKeyMBYZGUOSPUUOCB-UHFFFAOYSA-N
XLogP4.20
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

methyl 1,3,3-trimethyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium-5-carboxylate
CID 46499643
1-N,5-N-bis[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]naphthalene-1,5-diamine;hydrogen sulfate
CID 42631329
2-methyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]indol-1-amine
CID 123305330
2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]phenol
CID 6012065
bis(1,3,3-trimethyl-2-[(E)-2-(2-methyl-3H-indol-3-yl)ethenyl]indol-1-ium);sulfate
CID 21117037
2-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole chloride
CID 45488273
(E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 960498
tris(N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);phosphate
CID 20839663
3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromen-4-one
CID 12067592
2-[(E)-2-(dimethylamino)ethenyl]-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]chromene-4-thione
CID 177489140
2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;4-methylbenzenesulfonic acid
CID 172641391
methyl sulfate;(2Z)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 23633209

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium?
The IUPAC name of hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium (CID 74934976) is hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium.
What is the SMILES notation for hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium?
The canonical SMILES for hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium is Cc1[nH]c2ccccc2c1C=CC1=[N+](C)c2ccccc2C1(C)C.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium?
The InChIKey is MBYZGUOSPUUOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2.H2O4S/c1-15-16(17-9-5-7-11-19(17)23-15)13-14-21-22(2,3)18-10-6-8-12-20(18)24(21)4;1-5(2,3)4/h5-14H,1-4H3;(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium?
hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium has a molecular weight of 412.51 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]indol-1-ium is sourced from PubChem (CID 74934976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).