methanesulfonate;bis(4-methyl-7-[(E)-2-pyridin-1-ium-4-ylethenyl]-2,3-dihydro-1,4-benzoxazine)

C34H40N4O8S2 — CID 142696874

IUPACmethanesulfonate;bis(4-methyl-7-[(E)-2-pyridin-1-ium-4-ylethenyl]-2,3-dihydro-1,4-benzoxazine)
SMILESCN1CCOc2cc(/C=C/c3cc[nH+]cc3)ccc21.CN1CCOc2cc(/C=C/c3cc[nH+]cc3)ccc21.CS(=O)(=O)[O-].CS(=O)(=O)[O-]
InChIInChI=1S/2C16H16N2O.2CH4O3S/c2*1-18-10-11-19-16-12-14(4-5-15(16)18)3-2-13-6-8-17-9-7-13;2*1-5(2,3)4/h2*2-9,12H,10-11H2,1H3;2*1H3,(H,2,3,4)/b2*3-2+;;
InChIKeyPWFBZYNVLZIWOP-NZKNCYRBSA-N
MW696.85 g/mol
LogP3.32
Rot. Bonds4

About methanesulfonate;bis(4-methyl-7-[(E)-2-pyridin-1-ium-4-ylethenyl]-2,3-dihydro-1,4-benzoxazine)

methanesulfonate;bis(4-methyl-7-[(E)-2-pyridin-1-ium-4-ylethenyl]-2,3-dihydro-1,4-benzoxazine) (PubChem CID 142696874) has the molecular formula C34H40N4O8S2 and a molecular weight of 696.85 g/mol. Its IUPAC name is methanesulfonate;bis(4-methyl-7-[(E)-2-pyridin-1-ium-4-ylethenyl]-2,3-dihydro-1,4-benzoxazine).

Molecular Properties

Compound Namemethanesulfonate;bis(4-methyl-7-[(E)-2-pyridin-1-ium-4-ylethenyl]-2,3-dihydro-1,4-benzoxazine)
PubChem CID142696874
Molecular FormulaC34H40N4O8S2
Molecular Weight696.85 g/mol
Exact Mass696.23
IUPAC Namemethanesulfonate;bis(4-methyl-7-[(E)-2-pyridin-1-ium-4-ylethenyl]-2,3-dihydro-1,4-benzoxazine)
SMILESCN1CCOc2cc(/C=C/c3cc[nH+]cc3)ccc21.CN1CCOc2cc(/C=C/c3cc[nH+]cc3)ccc21.CS(=O)(=O)[O-].CS(=O)(=O)[O-]
InChIInChI=1S/2C16H16N2O.2CH4O3S/c2*1-18-10-11-19-16-12-14(4-5-15(16)18)3-2-13-6-8-17-9-7-13;2*1-5(2,3)4/h2*2-9,12H,10-11H2,1H3;2*1H3,(H,2,3,4)/b2*3-2+;;
InChIKeyPWFBZYNVLZIWOP-NZKNCYRBSA-N
XLogP3.32
TPSA167.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.85
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methanesulfonate;bis(4-methyl-7-[(E)-2-pyridin-1-ium-4-ylethenyl]-2,3-dihydro-1,4-benzoxazine) with MolForge

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Launch Full Analysis

Related Compounds

11-methyl-2,5,8-trioxa-11-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-15-carbaldehyde
CID 10989164
4-methyl-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 141196357
5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 73025811
7-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine;formaldehyde
CID 178062426
3-methyl-6-[(E)-2-nitroethenyl]-2H-1,3-benzoxazole
CID 163985719
7-[(E)-3,8a-dihydro-2H-indolizin-1-ylidenemethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 71187689
7-ethynyl-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 130133273
1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)cyclopentan-1-amine
CID 96598649
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 110639743
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 69448838
N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]cyclopentanecarboxamide
CID 140520706
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)butane-1-sulfonamide
CID 110639705

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;bis(4-methyl-7-[(E)-2-pyridin-1-ium-4-ylethenyl]-2,3-dihydro-1,4-benzoxazine)?
The IUPAC name of methanesulfonate;bis(4-methyl-7-[(E)-2-pyridin-1-ium-4-ylethenyl]-2,3-dihydro-1,4-benzoxazine) (CID 142696874) is methanesulfonate;bis(4-methyl-7-[(E)-2-pyridin-1-ium-4-ylethenyl]-2,3-dihydro-1,4-benzoxazine).
What is the SMILES notation for methanesulfonate;bis(4-methyl-7-[(E)-2-pyridin-1-ium-4-ylethenyl]-2,3-dihydro-1,4-benzoxazine)?
The canonical SMILES for methanesulfonate;bis(4-methyl-7-[(E)-2-pyridin-1-ium-4-ylethenyl]-2,3-dihydro-1,4-benzoxazine) is CN1CCOc2cc(/C=C/c3cc[nH+]cc3)ccc21.CN1CCOc2cc(/C=C/c3cc[nH+]cc3)ccc21.CS(=O)(=O)[O-].CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;bis(4-methyl-7-[(E)-2-pyridin-1-ium-4-ylethenyl]-2,3-dihydro-1,4-benzoxazine)?
The InChIKey is PWFBZYNVLZIWOP-NZKNCYRBSA-N. The full InChI is InChI=1S/2C16H16N2O.2CH4O3S/c2*1-18-10-11-19-16-12-14(4-5-15(16)18)3-2-13-6-8-17-9-7-13;2*1-5(2,3)4/h2*2-9,12H,10-11H2,1H3;2*1H3,(H,2,3,4)/b2*3-2+;;.
What are the key properties of methanesulfonate;bis(4-methyl-7-[(E)-2-pyridin-1-ium-4-ylethenyl]-2,3-dihydro-1,4-benzoxazine)?
methanesulfonate;bis(4-methyl-7-[(E)-2-pyridin-1-ium-4-ylethenyl]-2,3-dihydro-1,4-benzoxazine) has a molecular weight of 696.85 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;bis(4-methyl-7-[(E)-2-pyridin-1-ium-4-ylethenyl]-2,3-dihydro-1,4-benzoxazine) is sourced from PubChem (CID 142696874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).