7-[6-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-methylhex-3-enyl]-9-methyl-1,2,3,4,5,6,7,8-octahydropurin-7-ium-6-amine

C27H50N5+ — CID 162855646

IUPAC7-[6-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-methylhex-3-enyl]-9-methyl-1,2,3,4,5,6,7,8-octahydropurin-7-ium-6-amine
SMILESCC(=CCC[NH+]1CN(C)C2NCNC(N)C21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(C)=CCC[C@@H]12
InChIInChI=1S/C27H49N5/c1-19(9-8-16-32-18-31(6)25-23(32)24(28)29-17-30-25)12-14-26(4)21(3)13-15-27(5)20(2)10-7-11-22(26)27/h9-10,21-25,29-30H,7-8,11-18,28H2,1-6H3/p+1/t21-,22-,23?,24?,25?,26+,27-/m0/s1
InChIKeyODTKLARLZVCKPM-CGUZFZSDSA-O
MW444.73 g/mol
LogP2.82
Rot. Bonds6

About 7-[6-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-methylhex-3-enyl]-9-methyl-1,2,3,4,5,6,7,8-octahydropurin-7-ium-6-amine

7-[6-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-methylhex-3-enyl]-9-methyl-1,2,3,4,5,6,7,8-octahydropurin-7-ium-6-amine (PubChem CID 162855646) has the molecular formula C27H50N5+ and a molecular weight of 444.73 g/mol. Its IUPAC name is 7-[6-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-methylhex-3-enyl]-9-methyl-1,2,3,4,5,6,7,8-octahydropurin-7-ium-6-amine.

Molecular Properties

Compound Name7-[6-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-methylhex-3-enyl]-9-methyl-1,2,3,4,5,6,7,8-octahydropurin-7-ium-6-amine
PubChem CID162855646
Molecular FormulaC27H50N5+
Molecular Weight444.73 g/mol
Exact Mass444.41
IUPAC Name7-[6-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-methylhex-3-enyl]-9-methyl-1,2,3,4,5,6,7,8-octahydropurin-7-ium-6-amine
SMILESCC(=CCC[NH+]1CN(C)C2NCNC(N)C21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(C)=CCC[C@@H]12
InChIInChI=1S/C27H49N5/c1-19(9-8-16-32-18-31(6)25-23(32)24(28)29-17-30-25)12-14-26(4)21(3)13-15-27(5)20(2)10-7-11-22(26)27/h9-10,21-25,29-30H,7-8,11-18,28H2,1-6H3/p+1/t21-,22-,23?,24?,25?,26+,27-/m0/s1
InChIKeyODTKLARLZVCKPM-CGUZFZSDSA-O
XLogP2.82
TPSA57.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.73
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[6-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-methylhex-3-enyl]-9-methyl-1,2,3,4,5,6,7,8-octahydropurin-7-ium-6-amine with MolForge

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Related Compounds

7-[6-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-4-methylhex-3-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
CID 162855645
(E)-5-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 102357097
[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
CID 162973915
(E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 38357780
7-[3,7-dimethyl-9-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
CID 162961314
N-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-methoxy-9-methylpurin-6-amine
CID 10939343
(E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid
CID 38355689
(3S,3aR,6S,6aS)-6-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
CID 163102320
N-[5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide
CID 163017334
5-[(E)-4-carboxy-3-methylbut-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 5371420
(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal
CID 162939506
4-O-[[(1R,2R,4aR,8aR)-1-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate
CID 162846505

Frequently Asked Questions

What is the IUPAC name of 7-[6-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-methylhex-3-enyl]-9-methyl-1,2,3,4,5,6,7,8-octahydropurin-7-ium-6-amine?
The IUPAC name of 7-[6-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-methylhex-3-enyl]-9-methyl-1,2,3,4,5,6,7,8-octahydropurin-7-ium-6-amine (CID 162855646) is 7-[6-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-methylhex-3-enyl]-9-methyl-1,2,3,4,5,6,7,8-octahydropurin-7-ium-6-amine.
What is the SMILES notation for 7-[6-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-methylhex-3-enyl]-9-methyl-1,2,3,4,5,6,7,8-octahydropurin-7-ium-6-amine?
The canonical SMILES for 7-[6-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-methylhex-3-enyl]-9-methyl-1,2,3,4,5,6,7,8-octahydropurin-7-ium-6-amine is CC(=CCC[NH+]1CN(C)C2NCNC(N)C21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(C)=CCC[C@@H]12.
What is the InChIKey of 7-[6-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-methylhex-3-enyl]-9-methyl-1,2,3,4,5,6,7,8-octahydropurin-7-ium-6-amine?
The InChIKey is ODTKLARLZVCKPM-CGUZFZSDSA-O. The full InChI is InChI=1S/C27H49N5/c1-19(9-8-16-32-18-31(6)25-23(32)24(28)29-17-30-25)12-14-26(4)21(3)13-15-27(5)20(2)10-7-11-22(26)27/h9-10,21-25,29-30H,7-8,11-18,28H2,1-6H3/p+1/t21-,22-,23?,24?,25?,26+,27-/m0/s1.
What are the key properties of 7-[6-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-methylhex-3-enyl]-9-methyl-1,2,3,4,5,6,7,8-octahydropurin-7-ium-6-amine?
7-[6-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-methylhex-3-enyl]-9-methyl-1,2,3,4,5,6,7,8-octahydropurin-7-ium-6-amine has a molecular weight of 444.73 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-methylhex-3-enyl]-9-methyl-1,2,3,4,5,6,7,8-octahydropurin-7-ium-6-amine is sourced from PubChem (CID 162855646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).