1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide

C46H84N6O4S2 — CID 172854065

IUPAC1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide
SMILESCCCCCC(S(=O)(=O)N(CCCCCCCCCC#N)CCCCCCCCCC#N)S(=O)(=O)N(CCCCCCCCCC#N)CCCCCCCCCC#N
InChIInChI=1S/C46H84N6O4S2/c1-2-3-28-37-46(57(53,54)51(42-33-24-16-8-4-12-20-29-38-47)43-34-25-17-9-5-13-21-30-39-48)58(55,56)52(44-35-26-18-10-6-14-22-31-40-49)45-36-27-19-11-7-15-23-32-41-50/h46H,2-37,42-45H2,1H3
InChIKeyYLOSREWMKBHSKA-UHFFFAOYSA-N
MW849.35 g/mol
LogP12.73
Rot. Bonds44

About 1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide

1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide (PubChem CID 172854065) has the molecular formula C46H84N6O4S2 and a molecular weight of 849.35 g/mol. Its IUPAC name is 1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide.

Molecular Properties

Compound Name1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide
PubChem CID172854065
Molecular FormulaC46H84N6O4S2
Molecular Weight849.35 g/mol
Exact Mass848.60
IUPAC Name1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide
SMILESCCCCCC(S(=O)(=O)N(CCCCCCCCCC#N)CCCCCCCCCC#N)S(=O)(=O)N(CCCCCCCCCC#N)CCCCCCCCCC#N
InChIInChI=1S/C46H84N6O4S2/c1-2-3-28-37-46(57(53,54)51(42-33-24-16-8-4-12-20-29-38-47)43-34-25-17-9-5-13-21-30-39-48)58(55,56)52(44-35-26-18-10-6-14-22-31-40-49)45-36-27-19-11-7-15-23-32-41-50/h46H,2-37,42-45H2,1H3
InChIKeyYLOSREWMKBHSKA-UHFFFAOYSA-N
XLogP12.73
TPSA169.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.35
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide with MolForge

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Related Compounds

N,N-bis(6-cyanohexyl)pentane-1-sulfonamide
CID 161351187
N,N-bis(9-cyanononyl)nonane-1-sulfonamide
CID 161312679
N,N-bis(7-cyanoheptyl)heptane-1-sulfonamide
CID 172815352
1-cyano-N,N-dioctylheptane-1-sulfonamide
CID 151178952
2-N,2-N,3-N,3-N-tetrakis(8-cyanooctyl)butane-2,3-disulfonamide
CID 160746486
1-N,1-N'-bis(10-cyanodecyl)decane-1,1-disulfonamide
CID 157421795
16-(dihexadecylamino)hexadecanenitrile
CID 139661963
octadecanenitrile
CID 12532
undecanenitrile
CID 16722
6-hexyltridecanenitrile
CID 129015600
1-N,1-N,1-N',1-N'-tetrakis(3-cyanopropyl)ethane-1,1-disulfonamide
CID 161077675
5-[pentyl(propan-2-yl)amino]pentanenitrile
CID 55208074

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide?
The IUPAC name of 1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide (CID 172854065) is 1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide.
What is the SMILES notation for 1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide?
The canonical SMILES for 1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide is CCCCCC(S(=O)(=O)N(CCCCCCCCCC#N)CCCCCCCCCC#N)S(=O)(=O)N(CCCCCCCCCC#N)CCCCCCCCCC#N.
What is the InChIKey of 1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide?
The InChIKey is YLOSREWMKBHSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H84N6O4S2/c1-2-3-28-37-46(57(53,54)51(42-33-24-16-8-4-12-20-29-38-47)43-34-25-17-9-5-13-21-30-39-48)58(55,56)52(44-35-26-18-10-6-14-22-31-40-49)45-36-27-19-11-7-15-23-32-41-50/h46H,2-37,42-45H2,1H3.
What are the key properties of 1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide?
1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide has a molecular weight of 849.35 g/mol, XLogP of 12.73, 44 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide is sourced from PubChem (CID 172854065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).