tetrakis(2-(1H-indol-3-yl)ethylazanium);tetraacetate;dihydrate

C48H68N8O10 — CID 139088805

IUPACtetrakis(2-(1H-indol-3-yl)ethylazanium);tetraacetate;dihydrate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O.O.[NH3+]CCc1c[nH]c2ccccc12.[NH3+]CCc1c[nH]c2ccccc12.[NH3+]CCc1c[nH]c2ccccc12.[NH3+]CCc1c[nH]c2ccccc12
InChIInChI=1S/4C10H12N2.4C2H4O2.2H2O/c4*11-6-5-8-7-12-10-4-2-1-3-9(8)10;4*1-2(3)4;;/h4*1-4,7,12H,5-6,11H2;4*1H3,(H,3,4);2*1H2
InChIKeyQXGKUMIHPBXYAL-UHFFFAOYSA-N
MW917.12 g/mol
LogP-2.82
Rot. Bonds8

About tetrakis(2-(1H-indol-3-yl)ethylazanium);tetraacetate;dihydrate

tetrakis(2-(1H-indol-3-yl)ethylazanium);tetraacetate;dihydrate (PubChem CID 139088805) has the molecular formula C48H68N8O10 and a molecular weight of 917.12 g/mol. Its IUPAC name is tetrakis(2-(1H-indol-3-yl)ethylazanium);tetraacetate;dihydrate.

Molecular Properties

Compound Nametetrakis(2-(1H-indol-3-yl)ethylazanium);tetraacetate;dihydrate
PubChem CID139088805
Molecular FormulaC48H68N8O10
Molecular Weight917.12 g/mol
Exact Mass916.51
IUPAC Nametetrakis(2-(1H-indol-3-yl)ethylazanium);tetraacetate;dihydrate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O.O.[NH3+]CCc1c[nH]c2ccccc12.[NH3+]CCc1c[nH]c2ccccc12.[NH3+]CCc1c[nH]c2ccccc12.[NH3+]CCc1c[nH]c2ccccc12
InChIInChI=1S/4C10H12N2.4C2H4O2.2H2O/c4*11-6-5-8-7-12-10-4-2-1-3-9(8)10;4*1-2(3)4;;/h4*1-4,7,12H,5-6,11H2;4*1H3,(H,3,4);2*1H2
InChIKeyQXGKUMIHPBXYAL-UHFFFAOYSA-N
XLogP-2.82
TPSA397.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.12
LogP ≤ 5-2.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

Gramicidin A
CID 16132269
Gramicidina
CID 16130140
Gramicidin D
CID 45267103
Gramicidin
CID 16170150
Ruxotemitide
CID 46200994
Spantide I
CID 25079075
[D-Arg1,D-Phe5,D-Trp7,9,Leu11]-substance P
CID 25091011
1,1,1-Tris(3-indolyl)methane
CID 254323
Substance P [DArg1, DTrp5,7,9, Leu11]
CID 124081652
Ac-Val-Gly-Ala-D-Leu-Ala-D-Val-Val-D-Val-Trp-D-Leu-Trp-D-Leu-Trp-D-Leu-Trp-Gly-ol
CID 134144563
substance P (4-11), Pro(4)-Trp-(7,9,10)-Phe(11)-
CID 16131296
Substance P, phe(5)-trp(7,9)-leu(11)-
CID 25077998

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(1H-indol-3-yl)ethylazanium);tetraacetate;dihydrate?
The IUPAC name of tetrakis(2-(1H-indol-3-yl)ethylazanium);tetraacetate;dihydrate (CID 139088805) is tetrakis(2-(1H-indol-3-yl)ethylazanium);tetraacetate;dihydrate.
What is the SMILES notation for tetrakis(2-(1H-indol-3-yl)ethylazanium);tetraacetate;dihydrate?
The canonical SMILES for tetrakis(2-(1H-indol-3-yl)ethylazanium);tetraacetate;dihydrate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O.O.[NH3+]CCc1c[nH]c2ccccc12.[NH3+]CCc1c[nH]c2ccccc12.[NH3+]CCc1c[nH]c2ccccc12.[NH3+]CCc1c[nH]c2ccccc12.
What is the InChIKey of tetrakis(2-(1H-indol-3-yl)ethylazanium);tetraacetate;dihydrate?
The InChIKey is QXGKUMIHPBXYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H12N2.4C2H4O2.2H2O/c4*11-6-5-8-7-12-10-4-2-1-3-9(8)10;4*1-2(3)4;;/h4*1-4,7,12H,5-6,11H2;4*1H3,(H,3,4);2*1H2.
What are the key properties of tetrakis(2-(1H-indol-3-yl)ethylazanium);tetraacetate;dihydrate?
tetrakis(2-(1H-indol-3-yl)ethylazanium);tetraacetate;dihydrate has a molecular weight of 917.12 g/mol, XLogP of -2.82, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(1H-indol-3-yl)ethylazanium);tetraacetate;dihydrate is sourced from PubChem (CID 139088805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).