1,6-bis[(1S,5R)-8-benzyl-8-methyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]hexane-1,6-dione

C34H48N4O2+2 — CID 11285495

IUPAC1,6-bis[(1S,5R)-8-benzyl-8-methyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]hexane-1,6-dione
SMILESC[N+]1(Cc2ccccc2)[C@@H]2CC[C@H]1CN(C(=O)CCCCC(=O)N1C[C@H]3CC[C@@H](C1)[N+]3(C)Cc1ccccc1)C2
InChIInChI=1S/C34H48N4O2/c1-37(25-27-11-5-3-6-12-27)29-17-18-30(37)22-35(21-29)33(39)15-9-10-16-34(40)36-23-31-19-20-32(24-36)38(31,2)26-28-13-7-4-8-14-28/h3-8,11-14,29-32H,9-10,15-26H2,1-2H3/q+2/t29-,30+,31-,32+,37?,38?
InChIKeyDZMNUILQQODYAC-APCRZUTJSA-N
MW544.78 g/mol
LogP4.59
Rot. Bonds9

About 1,6-bis[(1S,5R)-8-benzyl-8-methyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]hexane-1,6-dione

1,6-bis[(1S,5R)-8-benzyl-8-methyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]hexane-1,6-dione (PubChem CID 11285495) has the molecular formula C34H48N4O2+2 and a molecular weight of 544.78 g/mol. Its IUPAC name is 1,6-bis[(1S,5R)-8-benzyl-8-methyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]hexane-1,6-dione.

Molecular Properties

Compound Name1,6-bis[(1S,5R)-8-benzyl-8-methyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]hexane-1,6-dione
PubChem CID11285495
Molecular FormulaC34H48N4O2+2
Molecular Weight544.78 g/mol
Exact Mass544.38
IUPAC Name1,6-bis[(1S,5R)-8-benzyl-8-methyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]hexane-1,6-dione
SMILESC[N+]1(Cc2ccccc2)[C@@H]2CC[C@H]1CN(C(=O)CCCCC(=O)N1C[C@H]3CC[C@@H](C1)[N+]3(C)Cc1ccccc1)C2
InChIInChI=1S/C34H48N4O2/c1-37(25-27-11-5-3-6-12-27)29-17-18-30(37)22-35(21-29)33(39)15-9-10-16-34(40)36-23-31-19-20-32(24-36)38(31,2)26-28-13-7-4-8-14-28/h3-8,11-14,29-32H,9-10,15-26H2,1-2H3/q+2/t29-,30+,31-,32+,37?,38?
InChIKeyDZMNUILQQODYAC-APCRZUTJSA-N
XLogP4.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.78
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1,6-bis[(1S,5R)-8-benzyl-8-methyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]hexane-1,6-dione with MolForge

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Related Compounds

(1R,5R)-8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
CID 98140534
1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)icosan-1-one
CID 24944663
1-(3-aminoazetidin-1-yl)-4-phenylbutan-1-one
CID 63753831
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
1-(4-benzyl-4-methylpiperazin-4-ium-1-yl)undec-10-en-1-one
CID 24944905
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one
CID 66211030
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylethanone
CID 110867856
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-5-phenylpentan-1-one
CID 56875991
(3S,4S)-4-cyclopropyl-1-(4-phenylmethoxybutanoyl)pyrrolidine-3-carboxylic acid
CID 86283350
1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 114683070
1-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-phenylmethoxybutan-1-one
CID 72867423

Frequently Asked Questions

What is the IUPAC name of 1,6-bis[(1S,5R)-8-benzyl-8-methyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]hexane-1,6-dione?
The IUPAC name of 1,6-bis[(1S,5R)-8-benzyl-8-methyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]hexane-1,6-dione (CID 11285495) is 1,6-bis[(1S,5R)-8-benzyl-8-methyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]hexane-1,6-dione.
What is the SMILES notation for 1,6-bis[(1S,5R)-8-benzyl-8-methyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]hexane-1,6-dione?
The canonical SMILES for 1,6-bis[(1S,5R)-8-benzyl-8-methyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]hexane-1,6-dione is C[N+]1(Cc2ccccc2)[C@@H]2CC[C@H]1CN(C(=O)CCCCC(=O)N1C[C@H]3CC[C@@H](C1)[N+]3(C)Cc1ccccc1)C2.
What is the InChIKey of 1,6-bis[(1S,5R)-8-benzyl-8-methyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]hexane-1,6-dione?
The InChIKey is DZMNUILQQODYAC-APCRZUTJSA-N. The full InChI is InChI=1S/C34H48N4O2/c1-37(25-27-11-5-3-6-12-27)29-17-18-30(37)22-35(21-29)33(39)15-9-10-16-34(40)36-23-31-19-20-32(24-36)38(31,2)26-28-13-7-4-8-14-28/h3-8,11-14,29-32H,9-10,15-26H2,1-2H3/q+2/t29-,30+,31-,32+,37?,38?.
What are the key properties of 1,6-bis[(1S,5R)-8-benzyl-8-methyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]hexane-1,6-dione?
1,6-bis[(1S,5R)-8-benzyl-8-methyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]hexane-1,6-dione has a molecular weight of 544.78 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis[(1S,5R)-8-benzyl-8-methyl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl]hexane-1,6-dione is sourced from PubChem (CID 11285495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).