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

C26H48N5+ — CID 162961314

IUPAC7-[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
SMILESCC(=CCN1C[NH+](C)C2NCNC(N)C21)CCC=C(C)CC[C@@]1(C)C(C)=CCC[C@@H]1C
InChIInChI=1S/C26H47N5/c1-19(13-15-26(5)21(3)11-8-12-22(26)4)9-7-10-20(2)14-16-31-18-30(6)25-23(31)24(27)28-17-29-25/h9,11,14,22-25,28-29H,7-8,10,12-13,15-18,27H2,1-6H3/p+1/t22-,23?,24?,25?,26-/m0/s1
InChIKeyNHWIJPDMJICJNJ-PZGUHBBNSA-O
MW430.71 g/mol
LogP2.74
Rot. Bonds8

About 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

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 (PubChem CID 162961314) has the molecular formula C26H48N5+ and a molecular weight of 430.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID162961314
Molecular FormulaC26H48N5+
Molecular Weight430.71 g/mol
Exact Mass430.39
IUPAC Name7-[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
SMILESCC(=CCN1C[NH+](C)C2NCNC(N)C21)CCC=C(C)CC[C@@]1(C)C(C)=CCC[C@@H]1C
InChIInChI=1S/C26H47N5/c1-19(13-15-26(5)21(3)11-8-12-22(26)4)9-7-10-20(2)14-16-31-18-30(6)25-23(31)24(27)28-17-29-25/h9,11,14,22-25,28-29H,7-8,10,12-13,15-18,27H2,1-6H3/p+1/t22-,23?,24?,25?,26-/m0/s1
InChIKeyNHWIJPDMJICJNJ-PZGUHBBNSA-O
XLogP2.74
TPSA57.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.71
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

7-[5-(1,2,4a,5-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
CID 163144506
3-[4,8-dimethyl-10-(1,2,6-trimethylcyclohex-2-en-1-yl)deca-3,7-dienyl]-2H-furan-5-one
CID 85146845
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)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enal
CID 10998575
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
9-methyl-7-[3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enyl]-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
CID 162928543
N-[3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]-N-[4-(methylamino)-6-(propan-2-ylamino)pyrimidin-5-yl]formamide
CID 78141539
[2-[3-(furan-3-yl)propyl]-6-methyl-8-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]oct-5-enyl] hydrogen sulfate
CID 163036421
2,4-dimethoxy-6-[3-methyl-5-(1,2,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]phenol
CID 74051197
3-methyl-N-(2-oxopiperidin-3-yl)-5-(1,2,6-trimethylcyclohex-2-en-1-yl)pent-2-enamide
CID 75049088
(E)-5-[(1S,2R,4aS,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 101224042
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=CCN1C[NH+](C)C2NCNC(N)C21)CCC=C(C)CC[C@@]1(C)C(C)=CCC[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is NHWIJPDMJICJNJ-PZGUHBBNSA-O. The full InChI is InChI=1S/C26H47N5/c1-19(13-15-26(5)21(3)11-8-12-22(26)4)9-7-10-20(2)14-16-31-18-30(6)25-23(31)24(27)28-17-29-25/h9,11,14,22-25,28-29H,7-8,10,12-13,15-18,27H2,1-6H3/p+1/t22-,23?,24?,25?,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 430.71 g/mol, XLogP of 2.74, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162961314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).