sulfuric acid;bis(1,1,2,3-tetramethyl-2H-benzo[e]indole)

C32H40N2O4S — CID 173168480

IUPACsulfuric acid;bis(1,1,2,3-tetramethyl-2H-benzo[e]indole)
SMILESCC1N(C)c2ccc3ccccc3c2C1(C)C.CC1N(C)c2ccc3ccccc3c2C1(C)C.O=S(=O)(O)O
InChIInChI=1S/2C16H19N.H2O4S/c2*1-11-16(2,3)15-13-8-6-5-7-12(13)9-10-14(15)17(11)4;1-5(2,3)4/h2*5-11H,1-4H3;(H2,1,2,3,4)
InChIKeyZLOMIGNGFVOYLF-UHFFFAOYSA-N
MW548.75 g/mol
LogP7.26
Rot. Bonds

About sulfuric acid;bis(1,1,2,3-tetramethyl-2H-benzo[e]indole)

sulfuric acid;bis(1,1,2,3-tetramethyl-2H-benzo[e]indole) (PubChem CID 173168480) has the molecular formula C32H40N2O4S and a molecular weight of 548.75 g/mol. Its IUPAC name is sulfuric acid;bis(1,1,2,3-tetramethyl-2H-benzo[e]indole).

Molecular Properties

Compound Namesulfuric acid;bis(1,1,2,3-tetramethyl-2H-benzo[e]indole)
PubChem CID173168480
Molecular FormulaC32H40N2O4S
Molecular Weight548.75 g/mol
Exact Mass548.27
IUPAC Namesulfuric acid;bis(1,1,2,3-tetramethyl-2H-benzo[e]indole)
SMILESCC1N(C)c2ccc3ccccc3c2C1(C)C.CC1N(C)c2ccc3ccccc3c2C1(C)C.O=S(=O)(O)O
InChIInChI=1S/2C16H19N.H2O4S/c2*1-11-16(2,3)15-13-8-6-5-7-12(13)9-10-14(15)17(11)4;1-5(2,3)4/h2*5-11H,1-4H3;(H2,1,2,3,4)
InChIKeyZLOMIGNGFVOYLF-UHFFFAOYSA-N
XLogP7.26
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.75
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1,2-trimethyl-2H-benzo[e]indol-3-yl)propane-1-sulfonic acid
CID 153406180
sulfuric acid;1,2,3,3-tetramethyl-2H-indole
CID 69432557
4-(1,1-dimethyl-2H-benzo[e]indol-3-yl)butane-1-sulfonic acid
CID 87416607
(1,1-dimethyl-2H-benzo[e]indol-3-yl)methanesulfonate
CID 20587000
4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate
CID 2326833
1-propan-2-ylnaphthalene;sulfuric acid
CID 70424781
(1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one
CID 58705042
12,12-dimethyl-9,10,11,11a-tetrahydro-8H-naphtho[1,2-b]indolizine
CID 102457842
3-hydroxy-4-[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 102195209
CID 87877281
CID 87877281
[4-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethenyl]phenyl] acetate
CID 175210432
(2E)-2-ethylidene-1,1,3-trimethylbenzo[e]indole
CID 21138647

Frequently Asked Questions

What is the IUPAC name of sulfuric acid;bis(1,1,2,3-tetramethyl-2H-benzo[e]indole)?
The IUPAC name of sulfuric acid;bis(1,1,2,3-tetramethyl-2H-benzo[e]indole) (CID 173168480) is sulfuric acid;bis(1,1,2,3-tetramethyl-2H-benzo[e]indole).
What is the SMILES notation for sulfuric acid;bis(1,1,2,3-tetramethyl-2H-benzo[e]indole)?
The canonical SMILES for sulfuric acid;bis(1,1,2,3-tetramethyl-2H-benzo[e]indole) is CC1N(C)c2ccc3ccccc3c2C1(C)C.CC1N(C)c2ccc3ccccc3c2C1(C)C.O=S(=O)(O)O.
What is the InChIKey of sulfuric acid;bis(1,1,2,3-tetramethyl-2H-benzo[e]indole)?
The InChIKey is ZLOMIGNGFVOYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H19N.H2O4S/c2*1-11-16(2,3)15-13-8-6-5-7-12(13)9-10-14(15)17(11)4;1-5(2,3)4/h2*5-11H,1-4H3;(H2,1,2,3,4).
What are the key properties of sulfuric acid;bis(1,1,2,3-tetramethyl-2H-benzo[e]indole)?
sulfuric acid;bis(1,1,2,3-tetramethyl-2H-benzo[e]indole) has a molecular weight of 548.75 g/mol, XLogP of 7.26, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuric acid;bis(1,1,2,3-tetramethyl-2H-benzo[e]indole) is sourced from PubChem (CID 173168480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).