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

C26H42N5+ — CID 163170786

IUPAC7-[5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-8,9-dihydropurin-9-ium-6-amine
SMILESCC(=CCN1C[NH+](C)c2ncnc(N)c21)CCC1=C(C)CCC2C(C)(C)CCCC12C
InChIInChI=1S/C26H41N5/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)8-10-20-19(2)9-11-21-25(3,4)13-7-14-26(20,21)5/h12,16,21H,7-11,13-15,17H2,1-6H3,(H2,27,28,29)/p+1
InChIKeyVHLXLMQWVJKPNC-UHFFFAOYSA-O
MW424.66 g/mol
LogP4.65
Rot. Bonds5

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

7-[5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-8,9-dihydropurin-9-ium-6-amine (PubChem CID 163170786) has the molecular formula C26H42N5+ and a molecular weight of 424.66 g/mol. Its IUPAC name is 7-[5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-8,9-dihydropurin-9-ium-6-amine.

Molecular Properties

Compound Name7-[5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-8,9-dihydropurin-9-ium-6-amine
PubChem CID163170786
Molecular FormulaC26H42N5+
Molecular Weight424.66 g/mol
Exact Mass424.34
IUPAC Name7-[5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-8,9-dihydropurin-9-ium-6-amine
SMILESCC(=CCN1C[NH+](C)c2ncnc(N)c21)CCC1=C(C)CCC2C(C)(C)CCCC12C
InChIInChI=1S/C26H41N5/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)8-10-20-19(2)9-11-21-25(3,4)13-7-14-26(20,21)5/h12,16,21H,7-11,13-15,17H2,1-6H3,(H2,27,28,29)/p+1
InChIKeyVHLXLMQWVJKPNC-UHFFFAOYSA-O
XLogP4.65
TPSA59.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.66
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,4aR,5S,6R,8aS)-5-[(E)-5-(6-amino-9-methyl-8,9-dihydropurin-9-ium-7-yl)-3-methylpent-3-enyl]-1,5,6,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-ol
CID 163164398
(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15720133
7-[(Z)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine
CID 160839432
[3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol
CID 11453490
[(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162940864
8-[6-(2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene
CID 162998240
[5-[5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162948840
(2S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylidenepentane-1,2-diol
CID 162842190
(5Z)-5-[(E)-5-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enylidene]-4-methylfuran-2-one
CID 163012706
5-[5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-(hydroxymethyl)pent-2-enylidene]-4-methylfuran-2-one
CID 85102409
(2R,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
CID 163044754
7-[(E)-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-7,8-dihydropurin-7-ium-6-amine
CID 163164827

Frequently Asked Questions

What is the IUPAC name of 7-[5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-8,9-dihydropurin-9-ium-6-amine?
The IUPAC name of 7-[5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-8,9-dihydropurin-9-ium-6-amine (CID 163170786) is 7-[5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-8,9-dihydropurin-9-ium-6-amine.
What is the SMILES notation for 7-[5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-8,9-dihydropurin-9-ium-6-amine?
The canonical SMILES for 7-[5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-8,9-dihydropurin-9-ium-6-amine is CC(=CCN1C[NH+](C)c2ncnc(N)c21)CCC1=C(C)CCC2C(C)(C)CCCC12C.
What is the InChIKey of 7-[5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-8,9-dihydropurin-9-ium-6-amine?
The InChIKey is VHLXLMQWVJKPNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H41N5/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)8-10-20-19(2)9-11-21-25(3,4)13-7-14-26(20,21)5/h12,16,21H,7-11,13-15,17H2,1-6H3,(H2,27,28,29)/p+1.
What are the key properties of 7-[5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-8,9-dihydropurin-9-ium-6-amine?
7-[5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-8,9-dihydropurin-9-ium-6-amine has a molecular weight of 424.66 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-8,9-dihydropurin-9-ium-6-amine is sourced from PubChem (CID 163170786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).