bis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol

C38H60N12O8S2 — CID 139145603

IUPACbis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol
SMILESCCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.CO.CO.C[NH+]=C(N)N.C[NH+]=C(N)N
InChIInChI=1S/2C16H19N3O3S.2C2H7N3.2CH4O/c2*1-3-19(4-2)15-9-5-13(6-10-15)17-18-14-7-11-16(12-8-14)23(20,21)22;2*1-5-2(3)4;2*1-2/h2*5-12H,3-4H2,1-2H3,(H,20,21,22);2*1H3,(H4,3,4,5);2*2H,1H3/b2*18-17+;;;;
InChIKeyDRGBUYFKWLKLFG-DYFMGLLQSA-N
MW877.11 g/mol
LogP0.86
Rot. Bonds12

About bis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol

bis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol (PubChem CID 139145603) has the molecular formula C38H60N12O8S2 and a molecular weight of 877.11 g/mol. Its IUPAC name is bis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol.

Molecular Properties

Compound Namebis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol
PubChem CID139145603
Molecular FormulaC38H60N12O8S2
Molecular Weight877.11 g/mol
Exact Mass876.41
IUPAC Namebis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol
SMILESCCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.CO.CO.C[NH+]=C(N)N.C[NH+]=C(N)N
InChIInChI=1S/2C16H19N3O3S.2C2H7N3.2CH4O/c2*1-3-19(4-2)15-9-5-13(6-10-15)17-18-14-7-11-16(12-8-14)23(20,21)22;2*1-5-2(3)4;2*1-2/h2*5-12H,3-4H2,1-2H3,(H,20,21,22);2*1H3,(H4,3,4,5);2*2H,1H3/b2*18-17+;;;;
InChIKeyDRGBUYFKWLKLFG-DYFMGLLQSA-N
XLogP0.86
TPSA342.80 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.11
LogP ≤ 50.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride
CID 101349793
N,N-diethyl-4-[[4-(methylideneamino)phenyl]diazenyl]aniline
CID 140607759
4-(2-aminoethylsulfonyl)-N,N-diethylaniline
CID 84708887
N,N-diethyl-4-methylsulfonylaniline
CID 145223146
4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium
CID 23276923
N,N-diethyl-4-[[4-(pyridin-4-yldiazenyl)phenyl]diazenyl]aniline
CID 153313292
bis(diaminomethylideneazanium);1,4-dibromobenzene;4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 139120474
4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate
CID 35206132
methyl 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 134310378
disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate
CID 13007465
N,N-diethyl-4-[(4-methoxyphenyl)diazenyl]aniline
CID 10589059

Frequently Asked Questions

What is the IUPAC name of bis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol?
The IUPAC name of bis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol (CID 139145603) is bis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol.
What is the SMILES notation for bis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol?
The canonical SMILES for bis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol is CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.CO.CO.C[NH+]=C(N)N.C[NH+]=C(N)N.
What is the InChIKey of bis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol?
The InChIKey is DRGBUYFKWLKLFG-DYFMGLLQSA-N. The full InChI is InChI=1S/2C16H19N3O3S.2C2H7N3.2CH4O/c2*1-3-19(4-2)15-9-5-13(6-10-15)17-18-14-7-11-16(12-8-14)23(20,21)22;2*1-5-2(3)4;2*1-2/h2*5-12H,3-4H2,1-2H3,(H,20,21,22);2*1H3,(H4,3,4,5);2*2H,1H3/b2*18-17+;;;;.
What are the key properties of bis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol?
bis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol has a molecular weight of 877.11 g/mol, XLogP of 0.86, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol is sourced from PubChem (CID 139145603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).