1-N,1-N',1-N",2-N-tetrakis(3-cyanopropyl)ethane-1,1,1,2-tetrasulfonamide

C18H30N8O8S4 — CID 159972367

IUPAC1-N,1-N',1-N",2-N-tetrakis(3-cyanopropyl)ethane-1,1,1,2-tetrasulfonamide
SMILESN#CCCCNS(=O)(=O)CC(S(=O)(=O)NCCCC#N)(S(=O)(=O)NCCCC#N)S(=O)(=O)NCCCC#N
InChIInChI=1S/C18H30N8O8S4/c19-9-1-5-13-23-35(27,28)17-18(36(29,30)24-14-6-2-10-20,37(31,32)25-15-7-3-11-21)38(33,34)26-16-8-4-12-22/h23-26H,1-8,13-17H2
InChIKeyOESFTZVCBJEJKT-UHFFFAOYSA-N
MW614.75 g/mol
LogP-1.47
Rot. Bonds21

About 1-N,1-N',1-N",2-N-tetrakis(3-cyanopropyl)ethane-1,1,1,2-tetrasulfonamide

1-N,1-N',1-N",2-N-tetrakis(3-cyanopropyl)ethane-1,1,1,2-tetrasulfonamide (PubChem CID 159972367) has the molecular formula C18H30N8O8S4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 1-N,1-N',1-N",2-N-tetrakis(3-cyanopropyl)ethane-1,1,1,2-tetrasulfonamide.

Molecular Properties

Compound Name1-N,1-N',1-N",2-N-tetrakis(3-cyanopropyl)ethane-1,1,1,2-tetrasulfonamide
PubChem CID159972367
Molecular FormulaC18H30N8O8S4
Molecular Weight614.75 g/mol
Exact Mass614.11
IUPAC Name1-N,1-N',1-N",2-N-tetrakis(3-cyanopropyl)ethane-1,1,1,2-tetrasulfonamide
SMILESN#CCCCNS(=O)(=O)CC(S(=O)(=O)NCCCC#N)(S(=O)(=O)NCCCC#N)S(=O)(=O)NCCCC#N
InChIInChI=1S/C18H30N8O8S4/c19-9-1-5-13-23-35(27,28)17-18(36(29,30)24-14-6-2-10-20,37(31,32)25-15-7-3-11-21)38(33,34)26-16-8-4-12-22/h23-26H,1-8,13-17H2
InChIKeyOESFTZVCBJEJKT-UHFFFAOYSA-N
XLogP-1.47
TPSA279.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-N,1-N',1-N",2-N-tetrakis(3-cyanopropyl)ethane-1,1,1,2-tetrasulfonamide with MolForge

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Related Compounds

N,N'-bis(9-cyanononyl)methanedisulfonamide
CID 161288415
N-(3-cyanopropyl)-3-methoxypropane-1-sulfonamide
CID 63290049
1-N,1-N',1-N",2-N-tetrakis(10-cyanodecyl)propane-1,1,1,2-tetrasulfonamide
CID 157401334
1-cyano-4-(sulfamoylamino)butane
CID 112689559
N-(10-cyanodecyl)decane-1-sulfonamide
CID 152541431
N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63297230
5-(tert-butylsulfamoylamino)pentanenitrile
CID 114807938
N-(3-cyanopropyl)azepane-1-sulfonamide
CID 62665686
1-cyano-4-(dimethylsulfamoylamino)butane
CID 63297084
5-(ethylsulfamoylamino)pentanenitrile
CID 115638449
N-(3-cyanopropyl)-4-fluorobenzenesulfonamide
CID 62668481
N-hex-5-ynyl-2,2-dimethylpropane-1-sulfonamide
CID 106210034

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N',1-N",2-N-tetrakis(3-cyanopropyl)ethane-1,1,1,2-tetrasulfonamide?
The IUPAC name of 1-N,1-N',1-N",2-N-tetrakis(3-cyanopropyl)ethane-1,1,1,2-tetrasulfonamide (CID 159972367) is 1-N,1-N',1-N",2-N-tetrakis(3-cyanopropyl)ethane-1,1,1,2-tetrasulfonamide.
What is the SMILES notation for 1-N,1-N',1-N",2-N-tetrakis(3-cyanopropyl)ethane-1,1,1,2-tetrasulfonamide?
The canonical SMILES for 1-N,1-N',1-N",2-N-tetrakis(3-cyanopropyl)ethane-1,1,1,2-tetrasulfonamide is N#CCCCNS(=O)(=O)CC(S(=O)(=O)NCCCC#N)(S(=O)(=O)NCCCC#N)S(=O)(=O)NCCCC#N.
What is the InChIKey of 1-N,1-N',1-N",2-N-tetrakis(3-cyanopropyl)ethane-1,1,1,2-tetrasulfonamide?
The InChIKey is OESFTZVCBJEJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N8O8S4/c19-9-1-5-13-23-35(27,28)17-18(36(29,30)24-14-6-2-10-20,37(31,32)25-15-7-3-11-21)38(33,34)26-16-8-4-12-22/h23-26H,1-8,13-17H2.
What are the key properties of 1-N,1-N',1-N",2-N-tetrakis(3-cyanopropyl)ethane-1,1,1,2-tetrasulfonamide?
1-N,1-N',1-N",2-N-tetrakis(3-cyanopropyl)ethane-1,1,1,2-tetrasulfonamide has a molecular weight of 614.75 g/mol, XLogP of -1.47, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N',1-N",2-N-tetrakis(3-cyanopropyl)ethane-1,1,1,2-tetrasulfonamide is sourced from PubChem (CID 159972367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).