[[4-carboxy-6-(2-hydroxyethoxycarbonyl)-2,2-dimethyloctanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium

C23H47N3O7+2 — CID 20588580

IUPAC[[4-carboxy-6-(2-hydroxyethoxycarbonyl)-2,2-dimethyloctanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
SMILESCCC(CC(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)O)C(=O)OCCO
InChIInChI=1S/C23H45N3O7/c1-9-17(21(31)33-11-10-27)12-18(20(29)30)13-23(2,3)22(32)24-16-26(7,8)15-19(28)14-25(4,5)6/h17-19,27-28H,9-16H2,1-8H3/p+2
InChIKeyQSIMCNYZVUMJEP-UHFFFAOYSA-P
MW477.64 g/mol
LogP0.27
Rot. Bonds16

About [[4-carboxy-6-(2-hydroxyethoxycarbonyl)-2,2-dimethyloctanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium

[[4-carboxy-6-(2-hydroxyethoxycarbonyl)-2,2-dimethyloctanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium (PubChem CID 20588580) has the molecular formula C23H47N3O7+2 and a molecular weight of 477.64 g/mol. Its IUPAC name is [[4-carboxy-6-(2-hydroxyethoxycarbonyl)-2,2-dimethyloctanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium.

Molecular Properties

Compound Name[[4-carboxy-6-(2-hydroxyethoxycarbonyl)-2,2-dimethyloctanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
PubChem CID20588580
Molecular FormulaC23H47N3O7+2
Molecular Weight477.64 g/mol
Exact Mass477.34
IUPAC Name[[4-carboxy-6-(2-hydroxyethoxycarbonyl)-2,2-dimethyloctanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
SMILESCCC(CC(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)O)C(=O)OCCO
InChIInChI=1S/C23H45N3O7/c1-9-17(21(31)33-11-10-27)12-18(20(29)30)13-23(2,3)22(32)24-16-26(7,8)15-19(28)14-25(4,5)6/h17-19,27-28H,9-16H2,1-8H3/p+2
InChIKeyQSIMCNYZVUMJEP-UHFFFAOYSA-P
XLogP0.27
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 50.27
H-Bond Donors ≤ 54
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'}

Analyze [[4-carboxy-6-(2-hydroxyethoxycarbonyl)-2,2-dimethyloctanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

Sodium 4-(2-hydroxyethoxycarbonyl)-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate
CID 20588579
Sodium 4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate
CID 20588583
[(6-Carbamoyl-4-carboxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
CID 20588584
Sodium 4-hydroxy-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate
CID 20588587
[(4-Carboxy-6-hydroxy-2,2-dimethyloctanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
CID 20588588
[(4-Carboxy-2,2-dimethylhexanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
CID 59821821
2-[3-(2,3-Dihydroxypropoxy)-2,2-dimethyl-3-oxopropyl]-4-(methylcarbamoyl)hexanoic acid;methanamine
CID 91093418
Sodium;4-(2-hydroxyethoxycarbonyl)-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane
CID 157073494
Sodium;4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane
CID 157118517
Sodium;4-carbamoyl-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane
CID 157383872
Sodium;4-(2-hydroxyethoxycarbonyl)-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate;methane
CID 157414034
Sodium;carbanide;4-hydroxy-2-[3-[[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]methylamino]-2,2-dimethyl-3-oxopropyl]hexanoate
CID 157499845

Frequently Asked Questions

What is the IUPAC name of [[4-carboxy-6-(2-hydroxyethoxycarbonyl)-2,2-dimethyloctanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The IUPAC name of [[4-carboxy-6-(2-hydroxyethoxycarbonyl)-2,2-dimethyloctanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium (CID 20588580) is [[4-carboxy-6-(2-hydroxyethoxycarbonyl)-2,2-dimethyloctanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium.
What is the SMILES notation for [[4-carboxy-6-(2-hydroxyethoxycarbonyl)-2,2-dimethyloctanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The canonical SMILES for [[4-carboxy-6-(2-hydroxyethoxycarbonyl)-2,2-dimethyloctanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium is CCC(CC(CC(C)(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C)C(=O)O)C(=O)OCCO.
What is the InChIKey of [[4-carboxy-6-(2-hydroxyethoxycarbonyl)-2,2-dimethyloctanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
The InChIKey is QSIMCNYZVUMJEP-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H45N3O7/c1-9-17(21(31)33-11-10-27)12-18(20(29)30)13-23(2,3)22(32)24-16-26(7,8)15-19(28)14-25(4,5)6/h17-19,27-28H,9-16H2,1-8H3/p+2.
What are the key properties of [[4-carboxy-6-(2-hydroxyethoxycarbonyl)-2,2-dimethyloctanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium?
[[4-carboxy-6-(2-hydroxyethoxycarbonyl)-2,2-dimethyloctanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium has a molecular weight of 477.64 g/mol, XLogP of 0.27, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-carboxy-6-(2-hydroxyethoxycarbonyl)-2,2-dimethyloctanoyl]amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium is sourced from PubChem (CID 20588580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).