bis(diaminomethylideneazanium);bis(1-methylnaphthalene);naphthalene-2,6-disulfonate

C34H38N6O6S2 — CID 139120224

IUPACbis(diaminomethylideneazanium);bis(1-methylnaphthalene);naphthalene-2,6-disulfonate
SMILESCc1cccc2ccccc12.Cc1cccc2ccccc12.NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc2cc(S(=O)(=O)[O-])ccc2c1
InChIInChI=1S/2C11H10.C10H8O6S2.2CH5N3/c2*1-9-5-4-7-10-6-2-3-8-11(9)10;11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9;2*2-1(3)4/h2*2-8H,1H3;1-6H,(H,11,12,13)(H,14,15,16);2*(H5,2,3,4)
InChIKeyXIWRKPPUDFOFLG-UHFFFAOYSA-N
MW690.85 g/mol
LogP0.98
Rot. Bonds2

About bis(diaminomethylideneazanium);bis(1-methylnaphthalene);naphthalene-2,6-disulfonate

bis(diaminomethylideneazanium);bis(1-methylnaphthalene);naphthalene-2,6-disulfonate (PubChem CID 139120224) has the molecular formula C34H38N6O6S2 and a molecular weight of 690.85 g/mol. Its IUPAC name is bis(diaminomethylideneazanium);bis(1-methylnaphthalene);naphthalene-2,6-disulfonate.

Molecular Properties

Compound Namebis(diaminomethylideneazanium);bis(1-methylnaphthalene);naphthalene-2,6-disulfonate
PubChem CID139120224
Molecular FormulaC34H38N6O6S2
Molecular Weight690.85 g/mol
Exact Mass690.23
IUPAC Namebis(diaminomethylideneazanium);bis(1-methylnaphthalene);naphthalene-2,6-disulfonate
SMILESCc1cccc2ccccc12.Cc1cccc2ccccc12.NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc2cc(S(=O)(=O)[O-])ccc2c1
InChIInChI=1S/2C11H10.C10H8O6S2.2CH5N3/c2*1-9-5-4-7-10-6-2-3-8-11(9)10;11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9;2*2-1(3)4/h2*2-8H,1H3;1-6H,(H,11,12,13)(H,14,15,16);2*(H5,2,3,4)
InChIKeyXIWRKPPUDFOFLG-UHFFFAOYSA-N
XLogP0.98
TPSA269.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.85
LogP ≤ 50.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate
CID 142698795
bis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate
CID 139089092
anthracene-2,6-disulfonate;bis(diaminomethylideneazanium);pyrene
CID 139120228
potassium 6,7-dimethylnaphthalene-2-sulfonate
CID 101323807
carbonic acid;1-methylnaphthalene
CID 66808059
potassium 1-methylnaphthalene-2-sulfonate
CID 101317089
5-methylnaphthalene-2-sulfonyl chloride
CID 55280265
diaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene
CID 139118117
calcium bis(3,5-dimethylnaphthalene-2-sulfonate)
CID 101325211
2-(2,6-dimethylphenoxy)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16516055
hexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate
CID 139066976
4-methylnaphthalene-2-sulfonic acid
CID 15706019

Frequently Asked Questions

What is the IUPAC name of bis(diaminomethylideneazanium);bis(1-methylnaphthalene);naphthalene-2,6-disulfonate?
The IUPAC name of bis(diaminomethylideneazanium);bis(1-methylnaphthalene);naphthalene-2,6-disulfonate (CID 139120224) is bis(diaminomethylideneazanium);bis(1-methylnaphthalene);naphthalene-2,6-disulfonate.
What is the SMILES notation for bis(diaminomethylideneazanium);bis(1-methylnaphthalene);naphthalene-2,6-disulfonate?
The canonical SMILES for bis(diaminomethylideneazanium);bis(1-methylnaphthalene);naphthalene-2,6-disulfonate is Cc1cccc2ccccc12.Cc1cccc2ccccc12.NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc2cc(S(=O)(=O)[O-])ccc2c1.
What is the InChIKey of bis(diaminomethylideneazanium);bis(1-methylnaphthalene);naphthalene-2,6-disulfonate?
The InChIKey is XIWRKPPUDFOFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H10.C10H8O6S2.2CH5N3/c2*1-9-5-4-7-10-6-2-3-8-11(9)10;11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9;2*2-1(3)4/h2*2-8H,1H3;1-6H,(H,11,12,13)(H,14,15,16);2*(H5,2,3,4).
What are the key properties of bis(diaminomethylideneazanium);bis(1-methylnaphthalene);naphthalene-2,6-disulfonate?
bis(diaminomethylideneazanium);bis(1-methylnaphthalene);naphthalene-2,6-disulfonate has a molecular weight of 690.85 g/mol, XLogP of 0.98, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diaminomethylideneazanium);bis(1-methylnaphthalene);naphthalene-2,6-disulfonate is sourced from PubChem (CID 139120224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).