2-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-4-N,2,4-trimethylpentane-2,4-disulfonamide

C17H30N2O4S2 — CID 163579806

IUPAC2-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-4-N,2,4-trimethylpentane-2,4-disulfonamide
SMILESCNS(=O)(=O)C(C)(C)CC(C)(C)S(=O)(=O)NC1(C)C=CC=C(C)C=C1
InChIInChI=1S/C17H30N2O4S2/c1-14-9-8-11-17(6,12-10-14)19-25(22,23)16(4,5)13-15(2,3)24(20,21)18-7/h8-12,18-19H,13H2,1-7H3
InChIKeyGGODYLLYCUXKGQ-UHFFFAOYSA-N
MW390.57 g/mol
LogP2.23
Rot. Bonds7

About 2-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-4-N,2,4-trimethylpentane-2,4-disulfonamide

2-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-4-N,2,4-trimethylpentane-2,4-disulfonamide (PubChem CID 163579806) has the molecular formula C17H30N2O4S2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 2-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-4-N,2,4-trimethylpentane-2,4-disulfonamide.

Molecular Properties

Compound Name2-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-4-N,2,4-trimethylpentane-2,4-disulfonamide
PubChem CID163579806
Molecular FormulaC17H30N2O4S2
Molecular Weight390.57 g/mol
Exact Mass390.16
IUPAC Name2-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-4-N,2,4-trimethylpentane-2,4-disulfonamide
SMILESCNS(=O)(=O)C(C)(C)CC(C)(C)S(=O)(=O)NC1(C)C=CC=C(C)C=C1
InChIInChI=1S/C17H30N2O4S2/c1-14-9-8-11-17(6,12-10-14)19-25(22,23)16(4,5)13-15(2,3)24(20,21)18-7/h8-12,18-19H,13H2,1-7H3
InChIKeyGGODYLLYCUXKGQ-UHFFFAOYSA-N
XLogP2.23
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-4-N,2,4-trimethylpentane-2,4-disulfonamide?
The IUPAC name of 2-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-4-N,2,4-trimethylpentane-2,4-disulfonamide (CID 163579806) is 2-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-4-N,2,4-trimethylpentane-2,4-disulfonamide.
What is the SMILES notation for 2-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-4-N,2,4-trimethylpentane-2,4-disulfonamide?
The canonical SMILES for 2-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-4-N,2,4-trimethylpentane-2,4-disulfonamide is CNS(=O)(=O)C(C)(C)CC(C)(C)S(=O)(=O)NC1(C)C=CC=C(C)C=C1.
What is the InChIKey of 2-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-4-N,2,4-trimethylpentane-2,4-disulfonamide?
The InChIKey is GGODYLLYCUXKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4S2/c1-14-9-8-11-17(6,12-10-14)19-25(22,23)16(4,5)13-15(2,3)24(20,21)18-7/h8-12,18-19H,13H2,1-7H3.
What are the key properties of 2-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-4-N,2,4-trimethylpentane-2,4-disulfonamide?
2-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-4-N,2,4-trimethylpentane-2,4-disulfonamide has a molecular weight of 390.57 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,4-dimethylcyclohepta-2,4,6-trien-1-yl)-4-N,2,4-trimethylpentane-2,4-disulfonamide is sourced from PubChem (CID 163579806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).