Chemical ID: 6825678

CCCCOc1cccc(c1)C2c3c(=O)c4cc(c(cc4oc3C(=O)N2CCC[NH+](C)C)C)C
Chemical ID:
6825678
Name [?]:
None
SMILES [?]:
CCCCOc1cccc(c1)C2c3c(=O)c4cc(c(cc4oc3C(=O)N2CCC[NH+](C)C)C)C
InChi [?]:
InChI=1/C28H34N2O4/c1-6-7-14-33-21-11-8-10-20(17-21)25-24-26(31)22-15-18(2)19(3)16-23(22)34-27(24)28(32)30(25)13-9-12-29(4)5/h8,10-11,15-17,25H,6-7,9,12-14H2,1-5H3/p+1
InChi Info:
AuxInfo=1/1/N:1,34,33,31,32,2,3,8,28,9,7,29,27,4,17,20,11,18,19,10,6,16,21,13,12,14,23,24,30,26,15,25,5,22/E:(4,5)/rA:34cCCCCOCCCCCCCCCOCCCCCCOCCONCCCN+CCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d13s22;s23;d24;s12s24;s26;s27;s28;s29;s30;s30;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H35N2O4+
All Atoms:69
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:-18.0062
Area:722.413
Solvation:-36.0666
Coulombic:-12.7337
Bond Count [?]
All:37
Single:28
Double:9
Rotors:9
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:463.589
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.77
LogP (Chemaxon):4.58

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