1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium;2,2-dimethyl-1,3-dihydroisoindol-2-ium;methane;bis(2-methylpropane);1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium;1,4,7-trimethyl-1-propan-2-yl-1,4,7-triazonan-1-ium

C54H106N6+4 — CID 160680030

IUPAC1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium;2,2-dimethyl-1,3-dihydroisoindol-2-ium;methane;bis(2-methylpropane);1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium;1,4,7-trimethyl-1-propan-2-yl-1,4,7-triazonan-1-ium
SMILESC.CC(C)C.CC(C)C.CC(C)[N+]1(C)CCN(C)CCN(C)CC1.CC(C)[N+]1(C)CCc2ccccc21.C[N+]1(C)CCCC2CCCCC21.C[N+]1(C)Cc2ccccc2C1
InChIInChI=1S/C12H28N3.C12H18N.C11H22N.C10H14N.2C4H10.CH4/c1-12(2)15(5)10-8-13(3)6-7-14(4)9-11-15;1-10(2)13(3)9-8-11-6-4-5-7-12(11)13;1-12(2)9-5-7-10-6-3-4-8-11(10)12;1-11(2)7-9-5-3-4-6-10(9)8-11;2*1-4(2)3;/h12H,6-11H2,1-5H3;4-7,10H,8-9H2,1-3H3;10-11H,3-9H2,1-2H3;3-6H,7-8H2,1-2H3;2*4H,1-3H3;1H4/q4*+1;;;
InChIKeyROADQLNBCSNOLZ-UHFFFAOYSA-N
MW839.48 g/mol
LogP11.46
Rot. Bonds2

About 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium;2,2-dimethyl-1,3-dihydroisoindol-2-ium;methane;bis(2-methylpropane);1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium;1,4,7-trimethyl-1-propan-2-yl-1,4,7-triazonan-1-ium

1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium;2,2-dimethyl-1,3-dihydroisoindol-2-ium;methane;bis(2-methylpropane);1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium;1,4,7-trimethyl-1-propan-2-yl-1,4,7-triazonan-1-ium (PubChem CID 160680030) has the molecular formula C54H106N6+4 and a molecular weight of 839.48 g/mol. Its IUPAC name is 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium;2,2-dimethyl-1,3-dihydroisoindol-2-ium;methane;bis(2-methylpropane);1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium;1,4,7-trimethyl-1-propan-2-yl-1,4,7-triazonan-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium;2,2-dimethyl-1,3-dihydroisoindol-2-ium;methane;bis(2-methylpropane);1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium;1,4,7-trimethyl-1-propan-2-yl-1,4,7-triazonan-1-ium
PubChem CID160680030
Molecular FormulaC54H106N6+4
Molecular Weight839.48 g/mol
Exact Mass838.85
IUPAC Name1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium;2,2-dimethyl-1,3-dihydroisoindol-2-ium;methane;bis(2-methylpropane);1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium;1,4,7-trimethyl-1-propan-2-yl-1,4,7-triazonan-1-ium
SMILESC.CC(C)C.CC(C)C.CC(C)[N+]1(C)CCN(C)CCN(C)CC1.CC(C)[N+]1(C)CCc2ccccc21.C[N+]1(C)CCCC2CCCCC21.C[N+]1(C)Cc2ccccc2C1
InChIInChI=1S/C12H28N3.C12H18N.C11H22N.C10H14N.2C4H10.CH4/c1-12(2)15(5)10-8-13(3)6-7-14(4)9-11-15;1-10(2)13(3)9-8-11-6-4-5-7-12(11)13;1-12(2)9-5-7-10-6-3-4-8-11(10)12;1-11(2)7-9-5-3-4-6-10(9)8-11;2*1-4(2)3;/h12H,6-11H2,1-5H3;4-7,10H,8-9H2,1-3H3;10-11H,3-9H2,1-2H3;3-6H,7-8H2,1-2H3;2*4H,1-3H3;1H4/q4*+1;;;
InChIKeyROADQLNBCSNOLZ-UHFFFAOYSA-N
XLogP11.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.48
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium;2,2-dimethyl-1,3-dihydroisoindol-2-ium;methane;bis(2-methylpropane);1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium;1,4,7-trimethyl-1-propan-2-yl-1,4,7-triazonan-1-ium with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium
CID 59643964
2-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-ium
CID 59643904
2,3-dihydro-1H-indene;2-methylpropane
CID 91244867
1-methyl-1-oxido-2,3-dihydroindol-1-ium
CID 71421772
methane;1-methyl-3,4-dihydro-2H-quinoline
CID 158932753
1,2,3,3a,4,5,6,6a-octahydropentalene;1,2,3,4-tetrahydronaphthalene
CID 166550494
ethane;bis(1-methyl-3,4-dihydro-2H-1,8-naphthyridine);bis(2-methylpropane)
CID 159492858
1-(3,4-dihydro-2H-chromen-2-yl)-4-methylpiperazine
CID 141009186
methane;1-methyl-2,3,4,5-tetrahydro-1-benzazepine
CID 161272103
methane;1,1,4-trimethylpiperazin-1-ium
CID 160518182
6-deuterio-6-methyl-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 11105878
N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)but-3-yn-2-amine
CID 114416758

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium;2,2-dimethyl-1,3-dihydroisoindol-2-ium;methane;bis(2-methylpropane);1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium;1,4,7-trimethyl-1-propan-2-yl-1,4,7-triazonan-1-ium?
The IUPAC name of 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium;2,2-dimethyl-1,3-dihydroisoindol-2-ium;methane;bis(2-methylpropane);1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium;1,4,7-trimethyl-1-propan-2-yl-1,4,7-triazonan-1-ium (CID 160680030) is 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium;2,2-dimethyl-1,3-dihydroisoindol-2-ium;methane;bis(2-methylpropane);1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium;1,4,7-trimethyl-1-propan-2-yl-1,4,7-triazonan-1-ium.
What is the SMILES notation for 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium;2,2-dimethyl-1,3-dihydroisoindol-2-ium;methane;bis(2-methylpropane);1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium;1,4,7-trimethyl-1-propan-2-yl-1,4,7-triazonan-1-ium?
The canonical SMILES for 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium;2,2-dimethyl-1,3-dihydroisoindol-2-ium;methane;bis(2-methylpropane);1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium;1,4,7-trimethyl-1-propan-2-yl-1,4,7-triazonan-1-ium is C.CC(C)C.CC(C)C.CC(C)[N+]1(C)CCN(C)CCN(C)CC1.CC(C)[N+]1(C)CCc2ccccc21.C[N+]1(C)CCCC2CCCCC21.C[N+]1(C)Cc2ccccc2C1.
What is the InChIKey of 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium;2,2-dimethyl-1,3-dihydroisoindol-2-ium;methane;bis(2-methylpropane);1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium;1,4,7-trimethyl-1-propan-2-yl-1,4,7-triazonan-1-ium?
The InChIKey is ROADQLNBCSNOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N3.C12H18N.C11H22N.C10H14N.2C4H10.CH4/c1-12(2)15(5)10-8-13(3)6-7-14(4)9-11-15;1-10(2)13(3)9-8-11-6-4-5-7-12(11)13;1-12(2)9-5-7-10-6-3-4-8-11(10)12;1-11(2)7-9-5-3-4-6-10(9)8-11;2*1-4(2)3;/h12H,6-11H2,1-5H3;4-7,10H,8-9H2,1-3H3;10-11H,3-9H2,1-2H3;3-6H,7-8H2,1-2H3;2*4H,1-3H3;1H4/q4*+1;;;.
What are the key properties of 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium;2,2-dimethyl-1,3-dihydroisoindol-2-ium;methane;bis(2-methylpropane);1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium;1,4,7-trimethyl-1-propan-2-yl-1,4,7-triazonan-1-ium?
1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium;2,2-dimethyl-1,3-dihydroisoindol-2-ium;methane;bis(2-methylpropane);1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium;1,4,7-trimethyl-1-propan-2-yl-1,4,7-triazonan-1-ium has a molecular weight of 839.48 g/mol, XLogP of 11.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium;2,2-dimethyl-1,3-dihydroisoindol-2-ium;methane;bis(2-methylpropane);1-methyl-1-propan-2-yl-2,3-dihydroindol-1-ium;1,4,7-trimethyl-1-propan-2-yl-1,4,7-triazonan-1-ium is sourced from PubChem (CID 160680030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).