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

C26H42N5+ — CID 163164827

IUPAC7-[(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
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/C[NH+]1CN(C)c2ncnc(N)c21
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/h12,16,20-21H,2,7-11,13-15,17H2,1,3-6H3,(H2,27,28,29)/p+1/b18-12+/t20-,21-,26+/m0/s1
InChIKeySHVHRNDHUVXXIF-XGBZQHFCSA-O
MW424.66 g/mol
LogP4.51
Rot. Bonds5

About 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

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 (PubChem CID 163164827) has the molecular formula C26H42N5+ and a molecular weight of 424.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID163164827
Molecular FormulaC26H42N5+
Molecular Weight424.66 g/mol
Exact Mass424.34
IUPAC Name7-[(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
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/C[NH+]1CN(C)c2ncnc(N)c21
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/h12,16,20-21H,2,7-11,13-15,17H2,1,3-6H3,(H2,27,28,29)/p+1/b18-12+/t20-,21-,26+/m0/s1
InChIKeySHVHRNDHUVXXIF-XGBZQHFCSA-O
XLogP4.51
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 ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N-[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-8H-purin-6-yl]hydroxylamine
CID 163131689
(E)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 10469492
(NZ)-N-[(Z)-8-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-6-methyloct-5-en-2-ylidene]hydroxylamine
CID 7075053
[(E)-5-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-phosphanylphosphane
CID 134235566
(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-enal
CID 14165625
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]-N-methoxy-9-methylpurin-9-ium-6-amine
CID 11201802
(E)-6-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N,N,4-trimethylhex-3-enamide
CID 102482385
[(E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate
CID 155469334
N-[(E)-[(Z)-8-[(8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]ethanethioamide
CID 145462776
(1S,4aR)-5-(5-hydroxy-3-methylpent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 146157812
methyl (1S,4aR,5S,8aR)-5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162968071

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/C[NH+]1CN(C)c2ncnc(N)c21.
What is the InChIKey of 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?
The InChIKey is SHVHRNDHUVXXIF-XGBZQHFCSA-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/h12,16,20-21H,2,7-11,13-15,17H2,1,3-6H3,(H2,27,28,29)/p+1/b18-12+/t20-,21-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 424.66 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163164827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).