[[6-carbamoyl-2,2-dimethyl-4-[[(2-methyl-1-sulfopropan-2-yl)amino]methyl]octanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium

C25H55N5O6S+2 — CID 89429190

IUPAC[[6-carbamoyl-2,2-dimethyl-4-[[(2-methyl-1-sulfopropan-2-yl)amino]methyl]octanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
SMILESCCC(CC(CNC(C)(C)CS(=O)(=O)O)CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(N)=O
InChIInChI=1S/C25H53N5O6S/c1-11-20(22(26)32)12-19(14-28-25(4,5)17-37(34,35)36)13-24(2,3)23(33)27-18-30(9,10)16-21(31)15-29(6,7)8/h19-21,28,31H,11-18H2,1-10H3,(H2-2,26,27,32,33,34,35,36)/p+2
InChIKeyOEJOPHLVQLCFMQ-UHFFFAOYSA-P
MW553.81 g/mol
LogP0.39
Rot. Bonds18

About [[6-carbamoyl-2,2-dimethyl-4-[[(2-methyl-1-sulfopropan-2-yl)amino]methyl]octanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium

[[6-carbamoyl-2,2-dimethyl-4-[[(2-methyl-1-sulfopropan-2-yl)amino]methyl]octanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium (PubChem CID 89429190) has the molecular formula C25H55N5O6S+2 and a molecular weight of 553.81 g/mol. Its IUPAC name is [[6-carbamoyl-2,2-dimethyl-4-[[(2-methyl-1-sulfopropan-2-yl)amino]methyl]octanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium.

Molecular Properties

Compound Name[[6-carbamoyl-2,2-dimethyl-4-[[(2-methyl-1-sulfopropan-2-yl)amino]methyl]octanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
PubChem CID89429190
Molecular FormulaC25H55N5O6S+2
Molecular Weight553.81 g/mol
Exact Mass553.39
IUPAC Name[[6-carbamoyl-2,2-dimethyl-4-[[(2-methyl-1-sulfopropan-2-yl)amino]methyl]octanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
SMILESCCC(CC(CNC(C)(C)CS(=O)(=O)O)CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(N)=O
InChIInChI=1S/C25H53N5O6S/c1-11-20(22(26)32)12-19(14-28-25(4,5)17-37(34,35)36)13-24(2,3)23(33)27-18-30(9,10)16-21(31)15-29(6,7)8/h19-21,28,31H,11-18H2,1-10H3,(H2-2,26,27,32,33,34,35,36)/p+2
InChIKeyOEJOPHLVQLCFMQ-UHFFFAOYSA-P
XLogP0.39
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.81
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[6-carbamoyl-2,2-dimethyl-4-[[(2-methyl-1-sulfopropan-2-yl)amino]methyl]octanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The IUPAC name of [[6-carbamoyl-2,2-dimethyl-4-[[(2-methyl-1-sulfopropan-2-yl)amino]methyl]octanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium (CID 89429190) is [[6-carbamoyl-2,2-dimethyl-4-[[(2-methyl-1-sulfopropan-2-yl)amino]methyl]octanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium.
What is the SMILES notation for [[6-carbamoyl-2,2-dimethyl-4-[[(2-methyl-1-sulfopropan-2-yl)amino]methyl]octanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The canonical SMILES for [[6-carbamoyl-2,2-dimethyl-4-[[(2-methyl-1-sulfopropan-2-yl)amino]methyl]octanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium is CCC(CC(CNC(C)(C)CS(=O)(=O)O)CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(N)=O.
What is the InChIKey of [[6-carbamoyl-2,2-dimethyl-4-[[(2-methyl-1-sulfopropan-2-yl)amino]methyl]octanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The InChIKey is OEJOPHLVQLCFMQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H53N5O6S/c1-11-20(22(26)32)12-19(14-28-25(4,5)17-37(34,35)36)13-24(2,3)23(33)27-18-30(9,10)16-21(31)15-29(6,7)8/h19-21,28,31H,11-18H2,1-10H3,(H2-2,26,27,32,33,34,35,36)/p+2.
What are the key properties of [[6-carbamoyl-2,2-dimethyl-4-[[(2-methyl-1-sulfopropan-2-yl)amino]methyl]octanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
[[6-carbamoyl-2,2-dimethyl-4-[[(2-methyl-1-sulfopropan-2-yl)amino]methyl]octanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium has a molecular weight of 553.81 g/mol, XLogP of 0.39, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-carbamoyl-2,2-dimethyl-4-[[(2-methyl-1-sulfopropan-2-yl)amino]methyl]octanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium is sourced from PubChem (CID 89429190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).