Chemical ID: 6910479

CC[NH+](CC)CCCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4cccc(c4)OC
Chemical ID:
6910479
Name [?]:
None
SMILES [?]:
CC[NH+](CC)CCCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4cccc(c4)OC
InChi [?]:
InChI=1/C25H27ClN2O4/c1-4-27(5-2)12-7-13-28-22(16-8-6-9-18(14-16)31-3)21-23(29)19-15-17(26)10-11-20(19)32-24(21)25(28)30/h6,8-11,14-15,22H,4-5,7,12-13H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,5,32,2,4,27,7,26,28,17,18,6,8,30,15,25,16,29,14,19,11,10,12,21,22,24,3,9,13,23,31,20/E:(1,2)(4,5)/rA:32cCCN+CCCCCNCCCOCCCCCCOCCOClCCCCCCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s9s21;d22;s16;s10;s25;d26;s27;d28;d25s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H28ClN2O4+
All Atoms:60
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:-17.9029
Area:666.01
Solvation:-34.5531
Coulombic:-12.4804
Bond Count [?]
All:35
Single:26
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:455.954
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.01
LogP (Chemaxon):3.64

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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