N,N,N',N'-tetrahexylmethanedisulfonamide

C25H54N2O4S2 — CID 140586824

IUPACN,N,N',N'-tetrahexylmethanedisulfonamide
SMILESCCCCCCN(CCCCCC)S(=O)(=O)CS(=O)(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C25H54N2O4S2/c1-5-9-13-17-21-26(22-18-14-10-6-2)32(28,29)25-33(30,31)27(23-19-15-11-7-3)24-20-16-12-8-4/h5-25H2,1-4H3
InChIKeyQRSUKVCQFFGPAL-UHFFFAOYSA-N
MW510.85 g/mol
LogP6.53
Rot. Bonds24

About N,N,N',N'-tetrahexylmethanedisulfonamide

N,N,N',N'-tetrahexylmethanedisulfonamide (PubChem CID 140586824) has the molecular formula C25H54N2O4S2 and a molecular weight of 510.85 g/mol. Its IUPAC name is N,N,N',N'-tetrahexylmethanedisulfonamide.

Molecular Properties

Compound NameN,N,N',N'-tetrahexylmethanedisulfonamide
PubChem CID140586824
Molecular FormulaC25H54N2O4S2
Molecular Weight510.85 g/mol
Exact Mass510.35
IUPAC NameN,N,N',N'-tetrahexylmethanedisulfonamide
SMILESCCCCCCN(CCCCCC)S(=O)(=O)CS(=O)(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C25H54N2O4S2/c1-5-9-13-17-21-26(22-18-14-10-6-2)32(28,29)25-33(30,31)27(23-19-15-11-7-3)24-20-16-12-8-4/h5-25H2,1-4H3
InChIKeyQRSUKVCQFFGPAL-UHFFFAOYSA-N
XLogP6.53
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.85
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dipentylethanesulfonamide
CID 3453334
N,N-dioctyldodecane-1-sulfonamide
CID 15510197
N-ethyl-N-octyloctane-1-sulfonamide
CID 176689597
N-ethyl-N-tetradecylmethanesulfonamide
CID 91715481
2-[heptyl(3-hydroxypropyl)sulfamoyl]acetic acid
CID 55028849
N,N-dihexylhexan-1-amine;sulfuric acid
CID 172853690
bis(N,N-dihexylhexan-1-amine);sulfuric acid
CID 71357248
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
bis(N,N-dimethylnonadecan-1-amine);sulfuric acid
CID 175167546
N-decyl-N-dodecylhydroxylamine
CID 151707485

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetrahexylmethanedisulfonamide?
The IUPAC name of N,N,N',N'-tetrahexylmethanedisulfonamide (CID 140586824) is N,N,N',N'-tetrahexylmethanedisulfonamide.
What is the SMILES notation for N,N,N',N'-tetrahexylmethanedisulfonamide?
The canonical SMILES for N,N,N',N'-tetrahexylmethanedisulfonamide is CCCCCCN(CCCCCC)S(=O)(=O)CS(=O)(=O)N(CCCCCC)CCCCCC.
What is the InChIKey of N,N,N',N'-tetrahexylmethanedisulfonamide?
The InChIKey is QRSUKVCQFFGPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54N2O4S2/c1-5-9-13-17-21-26(22-18-14-10-6-2)32(28,29)25-33(30,31)27(23-19-15-11-7-3)24-20-16-12-8-4/h5-25H2,1-4H3.
What are the key properties of N,N,N',N'-tetrahexylmethanedisulfonamide?
N,N,N',N'-tetrahexylmethanedisulfonamide has a molecular weight of 510.85 g/mol, XLogP of 6.53, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrahexylmethanedisulfonamide is sourced from PubChem (CID 140586824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).