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

C26H48N5+ — CID 162801777

IUPAC7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
SMILESCC(=CCN1C[NH+](C)C2NCNC(N)C21)CC[C@]1(C)C2=CCC[C@@H](C)[C@]2(C)CC[C@H]1C
InChIInChI=1S/C26H47N5/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)10-13-25(4)20(3)11-14-26(5)19(2)8-7-9-21(25)26/h9,12,19-20,22-24,28-29H,7-8,10-11,13-17,27H2,1-6H3/p+1/t19-,20-,22?,23?,24?,25+,26+/m1/s1
InChIKeyCYYXPNGSVQTKSR-BQOFKWESSA-O
MW430.71 g/mol
LogP2.43
Rot. Bonds5

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

7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine (PubChem CID 162801777) has the molecular formula C26H48N5+ and a molecular weight of 430.71 g/mol. Its IUPAC name is 7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine.

Molecular Properties

Compound Name7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
PubChem CID162801777
Molecular FormulaC26H48N5+
Molecular Weight430.71 g/mol
Exact Mass430.39
IUPAC Name7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
SMILESCC(=CCN1C[NH+](C)C2NCNC(N)C21)CC[C@]1(C)C2=CCC[C@@H](C)[C@]2(C)CC[C@H]1C
InChIInChI=1S/C26H47N5/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)10-13-25(4)20(3)11-14-26(5)19(2)8-7-9-21(25)26/h9,12,19-20,22-24,28-29H,7-8,10-11,13-17,27H2,1-6H3/p+1/t19-,20-,22?,23?,24?,25+,26+/m1/s1
InChIKeyCYYXPNGSVQTKSR-BQOFKWESSA-O
XLogP2.43
TPSA57.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.71
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

6-[6-(4-Fluoro-3-methylcyclohexyl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 123991766
7-[5-(1,2,4a,5-Tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
CID 162801775
7-[5-(1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
CID 162801776
7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
CID 162801778
9-Methyl-7-[3-methyl-5-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pent-2-enyl]-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
CID 162802271
9-methyl-7-[3-methyl-5-(1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pent-2-enyl]-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
CID 162802272
7-[5-[(1R,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
CID 162802273
7-[5-[(1R,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
CID 162802274
7-[5-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
CID 162803522
7-[5-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
CID 162803523
7-[5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
CID 162803524
7-[5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
CID 162803525

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine?
The IUPAC name of 7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine (CID 162801777) is 7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine.
What is the SMILES notation for 7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine?
The canonical SMILES for 7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine is CC(=CCN1C[NH+](C)C2NCNC(N)C21)CC[C@]1(C)C2=CCC[C@@H](C)[C@]2(C)CC[C@H]1C.
What is the InChIKey of 7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine?
The InChIKey is CYYXPNGSVQTKSR-BQOFKWESSA-O. The full InChI is InChI=1S/C26H47N5/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)10-13-25(4)20(3)11-14-26(5)19(2)8-7-9-21(25)26/h9,12,19-20,22-24,28-29H,7-8,10-11,13-17,27H2,1-6H3/p+1/t19-,20-,22?,23?,24?,25+,26+/m1/s1.
What are the key properties of 7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine?
7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine has a molecular weight of 430.71 g/mol, XLogP of 2.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine is sourced from PubChem (CID 162801777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).