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Chemical ID: 6373718

CCOc1ccc(c(c1)[N+](=O)[O-])NC(=O)CCSCCC(=O)Nc2ccc(cc2[N+](=O)[O-])OCC

Chemical ID:

6373718

Name [?]:

N-(4-ethoxy-2-nitro-phenyl)-3-[2-[(4-ethoxy-2-nitro-phenyl)carbamoyl]ethylsulfanyl]propanamide

SMILES [?]:

CCOc1ccc(c(c1)[N+](=O)[O-])NC(=O)CCSCCC(=O)Nc2ccc(cc2[N+](=O)[O-])OCC

InChi [?]:

InChI=1/C22H26N4O8S/c1-3-33-15-5-7-17(19(13-15)25(29)30)23-21(27)9-11-35-12-10-22(28)24-18-8-6-16(34-4-2)14-20(18)26(31)32/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,23,27)(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,35,2,34,5,26,6,25,16,20,17,19,9,28,4,27,7,24,8,29,14,21,13,23,10,30,15,22,11,12,31,32,3,33,18/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)(25,26)(27,28)(29,30,31,32)(33,34)/gE:(1,2)/CRV:25.5,26.5/rA:35nCCOCCCCCCN+OO-NCOCCSCCCONCCCCCCN+OO-OCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;s7;s13;d14;s14;s16;s17;s18;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;d30;s30;s27;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₄O₈S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	6.17475
Area:	785.329
Solvation:	-13.4585
Coulombic:	-80.2845

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	16
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	506.53
H-Bond Donors:	2
H-Bond Acceptors:	12
XLogP:	4.47
LogP (Chemaxon):	3.5

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value