Chemical ID: 4939743

C1CN(CCN(CCN1CCC(=O)O)CCC(=O)O)CCC(=O)O
Chemical ID:
4939743
Name [?]:
3-[4,7-bis(2-carboxyethyl)-1,4,7-triazonan-1-yl]propanoic acid
SMILES [?]:
C1CN(CCN(CCN1CCC(=O)O)CCC(=O)O)CCC(=O)O
InChi [?]:
InChI=1/C15H27N3O6/c19-13(20)1-4-16-7-9-17(5-2-14(21)22)11-12-18(10-8-16)6-3-15(23)24/h1-12H2,(H,19,20)(H,21,22)(H,23,24)
InChi Info:
AuxInfo=1/1/N:11,16,21,10,15,20,8,1,7,2,5,4,12,17,22,9,6,3,13,14,18,19,23,24/E:(1,2,3)(4,5,6)(7,8,9,10,11,12)(13,14,15)(16,17,18)(19,20,21,22,23,24)/gE:(1,2,3)/rA:24nCCNCCNCCNCCCOOCCCOOCCCOO/rB:s1;s2;s3;s4;s5;s6;s7;s1s8;s9;s10;s11;d12;s12;s6;s15;s16;d17;s17;s3;s20;s21;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H27N3O6
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.20643
Area:571.878
Solvation:-5.09051
Coulombic:-89.9252
Bond Count [?]
All:24
Single:21
Double:3
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:345.392
H-Bond Donors:3
H-Bond Acceptors:9
XLogP:-1.82
LogP (Chemaxon):-6.04

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue