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Chemical ID: 3966932

Chemical ID:

3966932

Name [?]:

5-ethyl-6-phenyl-phenanthridine-3,8-diamine

SMILES [?]:

CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N

InChi [?]:

InChI=1/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1

InChi Info:

AuxInfo=1/5/N:1,2,20,19,21,18,22,12,7,11,8,14,5,17,13,6,10,9,15,4,16,23,24,3/E:(4,5)(6,7)/rA:24nCCN+CCCCCCCCCCCCCCCCCCCNN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s12;d13;d10s14;d3s15;s16;s17;d18;s19;d20;d17s21;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀N₃₊
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	-12.1493
Area:	498.848
Solvation:	-24.6205
Coulombic:	-19.0213

Bond Count [?]

All:	27
Single:	17
Double:	10
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	314.404
H-Bond Donors:	4
H-Bond Acceptors:	2
XLogP:	3.59
LogP (Chemaxon):	-0.26

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