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Chemical ID: 5176894

Chemical ID:

5176894

Name [?]:

4-methyl-2-(1-naphthyl)-2-(2-pyrrolidin-1-ylethyl)pentanal

SMILES [?]:

CC(C)CC(CCN1CCCC1)(C=O)c2cccc3c2cccc3

InChi [?]:

InChI=1/C22H29NO/c1-18(2)16-22(17-24,12-15-23-13-5-6-14-23)21-11-7-9-19-8-3-4-10-20(19)21/h3-4,7-11,17-18H,5-6,12-16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,23,22,10,11,17,24,18,21,16,6,9,12,7,4,13,2,19,20,15,5,8,14/E:(1,2)(5,6)(13,14)/rA:24cCCCCCCCNCCCCCOCCCCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s8s11;s5;d13;s5;s15;d16;s17;d18;d15s19;s20;d21;s22;s19d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₉NO
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	10.0799
Area:	513.153
Solvation:	-2.74897
Coulombic:	-15.0379

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	323.472
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.99
LogP (Chemaxon):	4.62

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