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Chemical ID: 6647417
Chemical ID:
6647417
Name [?]:
[4-[(4-butoxybenzoyl)aminoiminomethyl]phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)OCCCC
InChi [?]:
InChI=1/C29H32N2O5/c1-3-5-19-34-25-15-9-23(10-16-25)28(32)31-30-21-22-7-13-27(14-8-22)36-29(33)24-11-17-26(18-12-24)35-20-6-4-2/h7-18,21H,3-6,19-20H2,1-2H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,36,2,35,3,34,18,22,8,10,27,31,19,21,7,11,28,30,4,33,16,17,9,26,6,29,20,12,24,15,14,13,25,5,32,23/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:36nCCCCOCCCCCCCONNCCCCCCCOCOCCCCCCOCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H32N2O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.1112 |
Area: | 810.4 |
Solvation: | -6.14884 |
Coulombic: | -56.2503 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 15 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 488.575 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 8.03 |
LogP (Chemaxon): | 6.38 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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