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Chemical ID: 6823435

Chemical ID:

6823435

Name [?]:

2-hydroxyethyl-[2-hydroxy-3-(3-methyl-5,6,7,8-tetrahydrocarbazol-9-yl)-propyl]-ammonium

SMILES [?]:

Cc1ccc2c(c1)c3c(n2CC(C[NH2+]CCO)O)CCCC3

InChi [?]:

InChI=1/C18H26N2O2/c1-13-6-7-18-16(10-13)15-4-2-3-5-17(15)20(18)12-14(22)11-19-8-9-21/h6-7,10,14,19,21-22H,2-5,8-9,11-12H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,21,20,22,19,3,4,15,16,7,13,11,2,12,8,6,9,5,14,10,17,18/rA:22cCCCCCCCCCNCCCN+CCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s10;s11;s12;s13;s14;s15;s16;s12;s9;s19;s20;s8s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₇N₂O₂₊
All Atoms:	49
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	-23.3587
Area:	517.561
Solvation:	-36.2977
Coulombic:	-3.71504

Bond Count [?]

All:	24
Single:	20
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	303.419
H-Bond Donors:	4
H-Bond Acceptors:	3
XLogP:	1.91
LogP (Chemaxon):	2.81

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value