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Chemical ID: 4939743
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
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Experimental Annotations
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Descriptor Annotations
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