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Chemical ID: 4559085

CCCCc1c(c([nH]c1CC2=[NH+]C(=Cc3ccc[nH]3)C(=C2CCCC)C)C=C4C=CC=[NH+]4)C

Chemical ID:

4559085

Name [?]:

3-butyl-2-[[3-butyl-4-methyl-5-(1H-pyrrol-2-ylmethylene)-1H-pyrrol-2-yl]methyl]-4-methyl-5-(1H-pyrrol-5-ylidenemethyl)-1H-pyrrole

SMILES [?]:

CCCCc1c(c([nH]c1CC2=[NH+]C(=Cc3ccc[nH]3)C(=C2CCCC)C)C=C4C=CC=[NH+]4)C

InChi [?]:

InChI=1/C29H36N4/c1-5-7-13-24-20(3)26(17-22-11-9-15-30-22)32-28(24)19-29-25(14-8-6-2)21(4)27(33-29)18-23-12-10-16-31-23/h9-12,15-18,30,33H,5-8,13-14,19H2,1-4H3/p+2

InChi Info:

AuxInfo=1/1/N:25,1,26,33,24,2,23,3,17,30,16,29,22,4,18,31,14,27,10,20,6,15,28,21,5,13,7,11,9,19,32,12,8/rA:33nCCCCCCCNCCCN+CCCCCCNCCCCCCCCCCCCN+C/rB:s1;s2;s3;s4;s5;d6;s7;d5s8;s9;s10;d11;s12;w13;s14;d15;s16;d17;s15s18;s13;s11d20;s21;s22;s23;s24;s20;s7;w27;s28;d29;s30;s28d31;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₈N₄₊₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	-62.5839
Area:	723.59
Solvation:	-80.6736
Coulombic:	17.3259

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	10
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	442.639
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	6.39
LogP (Chemaxon):	6.08

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value