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

C27H42N5O+ — CID 11201802

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]-N-methoxy-9-methylpurin-9-ium-6-amine
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/Cn1c[n+](C)c2ncnc(NOC)c21
InChIInChI=1S/C27H42N5O/c1-19(13-16-32-18-31(6)25-23(32)24(30-33-7)28-17-29-25)9-11-21-20(2)10-12-22-26(3,4)14-8-15-27(21,22)5/h13,17-18,21-22H,2,8-12,14-16H2,1,3-7H3,(H,28,29,30)/q+1/b19-13+/t21-,22-,27+/m0/s1
InChIKeyYFDGRALOPVQFEO-MZBNONOLSA-N
MW452.67 g/mol
LogP5.75
Rot. Bonds7

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]-N-methoxy-9-methylpurin-9-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]-N-methoxy-9-methylpurin-9-ium-6-amine (PubChem CID 11201802) has the molecular formula C27H42N5O+ and a molecular weight of 452.67 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]-N-methoxy-9-methylpurin-9-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]-N-methoxy-9-methylpurin-9-ium-6-amine
PubChem CID11201802
Molecular FormulaC27H42N5O+
Molecular Weight452.67 g/mol
Exact Mass452.34
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]-N-methoxy-9-methylpurin-9-ium-6-amine
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/Cn1c[n+](C)c2ncnc(NOC)c21
InChIInChI=1S/C27H42N5O/c1-19(13-16-32-18-31(6)25-23(32)24(30-33-7)28-17-29-25)9-11-21-20(2)10-12-22-26(3,4)14-8-15-27(21,22)5/h13,17-18,21-22H,2,8-12,14-16H2,1,3-7H3,(H,28,29,30)/q+1/b19-13+/t21-,22-,27+/m0/s1
InChIKeyYFDGRALOPVQFEO-MZBNONOLSA-N
XLogP5.75
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.67
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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]-N-methoxy-9-methylpurin-9-ium-6-amine with MolForge

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Related Compounds

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
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
(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]-9-methyl-7,8-dihydropurin-7-ium-6-amine
CID 163164827
[(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
(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
(Z)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 162958293
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
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]-N-methoxy-9-methylpurin-9-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]-N-methoxy-9-methylpurin-9-ium-6-amine (CID 11201802) 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]-N-methoxy-9-methylpurin-9-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]-N-methoxy-9-methylpurin-9-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]-N-methoxy-9-methylpurin-9-ium-6-amine is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/Cn1c[n+](C)c2ncnc(NOC)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]-N-methoxy-9-methylpurin-9-ium-6-amine?
The InChIKey is YFDGRALOPVQFEO-MZBNONOLSA-N. The full InChI is InChI=1S/C27H42N5O/c1-19(13-16-32-18-31(6)25-23(32)24(30-33-7)28-17-29-25)9-11-21-20(2)10-12-22-26(3,4)14-8-15-27(21,22)5/h13,17-18,21-22H,2,8-12,14-16H2,1,3-7H3,(H,28,29,30)/q+1/b19-13+/t21-,22-,27+/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]-N-methoxy-9-methylpurin-9-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]-N-methoxy-9-methylpurin-9-ium-6-amine has a molecular weight of 452.67 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]-N-methoxy-9-methylpurin-9-ium-6-amine is sourced from PubChem (CID 11201802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).