[1-amino-2-[(1-amino-1-azaniumylidene-2-methylpropan-2-yl)diazenyl]-2-methylpropylidene]azanium;N,N-dibutyl-1,1-dicyanomethanesulfonamide

C19H39N9O2S+2 — CID 159218317

IUPAC[1-amino-2-[(1-amino-1-azaniumylidene-2-methylpropan-2-yl)diazenyl]-2-methylpropylidene]azanium;N,N-dibutyl-1,1-dicyanomethanesulfonamide
SMILESCC(C)(/N=N/C(C)(C)C(N)=[NH2+])C(N)=[NH2+].CCCCN(CCCC)S(=O)(=O)C(C#N)C#N
InChIInChI=1S/C11H19N3O2S.C8H18N6/c1-3-5-7-14(8-6-4-2)17(15,16)11(9-12)10-13;1-7(2,5(9)10)13-14-8(3,4)6(11)12/h11H,3-8H2,1-2H3;1-4H3,(H3,9,10)(H3,11,12)/p+2/b;14-13+
InChIKeyKRJATFABHRAQMA-SLTJUJPSSA-P
MW457.65 g/mol
LogP-1.14
Rot. Bonds12

About [1-amino-2-[(1-amino-1-azaniumylidene-2-methylpropan-2-yl)diazenyl]-2-methylpropylidene]azanium;N,N-dibutyl-1,1-dicyanomethanesulfonamide

[1-amino-2-[(1-amino-1-azaniumylidene-2-methylpropan-2-yl)diazenyl]-2-methylpropylidene]azanium;N,N-dibutyl-1,1-dicyanomethanesulfonamide (PubChem CID 159218317) has the molecular formula C19H39N9O2S+2 and a molecular weight of 457.65 g/mol. Its IUPAC name is [1-amino-2-[(1-amino-1-azaniumylidene-2-methylpropan-2-yl)diazenyl]-2-methylpropylidene]azanium;N,N-dibutyl-1,1-dicyanomethanesulfonamide.

Molecular Properties

Compound Name[1-amino-2-[(1-amino-1-azaniumylidene-2-methylpropan-2-yl)diazenyl]-2-methylpropylidene]azanium;N,N-dibutyl-1,1-dicyanomethanesulfonamide
PubChem CID159218317
Molecular FormulaC19H39N9O2S+2
Molecular Weight457.65 g/mol
Exact Mass457.29
IUPAC Name[1-amino-2-[(1-amino-1-azaniumylidene-2-methylpropan-2-yl)diazenyl]-2-methylpropylidene]azanium;N,N-dibutyl-1,1-dicyanomethanesulfonamide
SMILESCC(C)(/N=N/C(C)(C)C(N)=[NH2+])C(N)=[NH2+].CCCCN(CCCC)S(=O)(=O)C(C#N)C#N
InChIInChI=1S/C11H19N3O2S.C8H18N6/c1-3-5-7-14(8-6-4-2)17(15,16)11(9-12)10-13;1-7(2,5(9)10)13-14-8(3,4)6(11)12/h11H,3-8H2,1-2H3;1-4H3,(H3,9,10)(H3,11,12)/p+2/b;14-13+
InChIKeyKRJATFABHRAQMA-SLTJUJPSSA-P
XLogP-1.14
TPSA212.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.65
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

1-cyano-N,N-dioctylheptane-1-sulfonamide
CID 151178952
4-(dibutylsulfamoyl)-4-methylhexane-3-sulfonic acid
CID 118052252
1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide
CID 172854065
2,2-dimethylheptan-3-yl carbamate
CID 175434709
1-N,1-N,1-N',1-N'-tetrakis(3-cyanopropyl)ethane-1,1-disulfonamide
CID 161077675
butyl(2-hydroxyethyl)sulfamic acid
CID 134897144
5-[butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid
CID 89153415
tris([2-cyano-2-(dibutylsulfamoyl)ethenylidene]azanide);scandium(3+)
CID 15974024
N,N-dipentylethanesulfonamide
CID 3453334
2-cyanononanamide
CID 91478546
2-N,2-N,3-N,3-N-tetrakis(8-cyanooctyl)butane-2,3-disulfonamide
CID 160746486
3-tert-butylheptane-2-sulfonic acid
CID 142743562

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-[(1-amino-1-azaniumylidene-2-methylpropan-2-yl)diazenyl]-2-methylpropylidene]azanium;N,N-dibutyl-1,1-dicyanomethanesulfonamide?
The IUPAC name of [1-amino-2-[(1-amino-1-azaniumylidene-2-methylpropan-2-yl)diazenyl]-2-methylpropylidene]azanium;N,N-dibutyl-1,1-dicyanomethanesulfonamide (CID 159218317) is [1-amino-2-[(1-amino-1-azaniumylidene-2-methylpropan-2-yl)diazenyl]-2-methylpropylidene]azanium;N,N-dibutyl-1,1-dicyanomethanesulfonamide.
What is the SMILES notation for [1-amino-2-[(1-amino-1-azaniumylidene-2-methylpropan-2-yl)diazenyl]-2-methylpropylidene]azanium;N,N-dibutyl-1,1-dicyanomethanesulfonamide?
The canonical SMILES for [1-amino-2-[(1-amino-1-azaniumylidene-2-methylpropan-2-yl)diazenyl]-2-methylpropylidene]azanium;N,N-dibutyl-1,1-dicyanomethanesulfonamide is CC(C)(/N=N/C(C)(C)C(N)=[NH2+])C(N)=[NH2+].CCCCN(CCCC)S(=O)(=O)C(C#N)C#N.
What is the InChIKey of [1-amino-2-[(1-amino-1-azaniumylidene-2-methylpropan-2-yl)diazenyl]-2-methylpropylidene]azanium;N,N-dibutyl-1,1-dicyanomethanesulfonamide?
The InChIKey is KRJATFABHRAQMA-SLTJUJPSSA-P. The full InChI is InChI=1S/C11H19N3O2S.C8H18N6/c1-3-5-7-14(8-6-4-2)17(15,16)11(9-12)10-13;1-7(2,5(9)10)13-14-8(3,4)6(11)12/h11H,3-8H2,1-2H3;1-4H3,(H3,9,10)(H3,11,12)/p+2/b;14-13+.
What are the key properties of [1-amino-2-[(1-amino-1-azaniumylidene-2-methylpropan-2-yl)diazenyl]-2-methylpropylidene]azanium;N,N-dibutyl-1,1-dicyanomethanesulfonamide?
[1-amino-2-[(1-amino-1-azaniumylidene-2-methylpropan-2-yl)diazenyl]-2-methylpropylidene]azanium;N,N-dibutyl-1,1-dicyanomethanesulfonamide has a molecular weight of 457.65 g/mol, XLogP of -1.14, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-[(1-amino-1-azaniumylidene-2-methylpropan-2-yl)diazenyl]-2-methylpropylidene]azanium;N,N-dibutyl-1,1-dicyanomethanesulfonamide is sourced from PubChem (CID 159218317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).