3-aminononan-2-one;benzene;cumene;2,3-dimethylnaphthalene;1,2-dimethylpyrrolidine;1,5-dimethylpyrrolidin-2-one;ethane;1-ethyl-4-methylbenzene;5-ethyl-7-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one;5-ethyl-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one;1-ethyl-3-methylimidazolidin-2-one;1-ethyl-4-methylpiperazine;hexan-2-amine;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;3-methylcyclopentene;1-(3-methyl-1H-imidazol-3-ium-5-yl)propan-2-amine;2-methylnaphthalene;2-methylpropylbenzene;1-methyl-4-propylpiperazine;propane;1-propoxybutane;1-propylsulfanylpropan-2-amine;toluene;1,2,4-trimethylbenzene

C221H396N17O6S2+ — CID 157454919

About 3-aminononan-2-one;benzene;cumene;2,3-dimethylnaphthalene;1,2-dimethylpyrrolidine;1,5-dimethylpyrrolidin-2-one;ethane;1-ethyl-4-methylbenzene;5-ethyl-7-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one;5-ethyl-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one;1-ethyl-3-methylimidazolidin-2-one;1-ethyl-4-methylpiperazine;hexan-2-amine;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;3-methylcyclopentene;1-(3-methyl-1H-imidazol-3-ium-5-yl)propan-2-amine;2-methylnaphthalene;2-methylpropylbenzene;1-methyl-4-propylpiperazine;propane;1-propoxybutane;1-propylsulfanylpropan-2-amine;toluene;1,2,4-trimethylbenzene

3-aminononan-2-one;benzene;cumene;2,3-dimethylnaphthalene;1,2-dimethylpyrrolidine;1,5-dimethylpyrrolidin-2-one;ethane;1-ethyl-4-methylbenzene;5-ethyl-7-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one;5-ethyl-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one;1-ethyl-3-methylimidazolidin-2-one;1-ethyl-4-methylpiperazine;hexan-2-amine;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;3-methylcyclopentene;1-(3-methyl-1H-imidazol-3-ium-5-yl)propan-2-amine;2-methylnaphthalene;2-methylpropylbenzene;1-methyl-4-propylpiperazine;propane;1-propoxybutane;1-propylsulfanylpropan-2-amine;toluene;1,2,4-trimethylbenzene (PubChem CID 157454919) has the molecular formula C221H396N17O6S2+ and a molecular weight of 3451.85 g/mol. Its IUPAC name is 3-aminononan-2-one;benzene;cumene;2,3-dimethylnaphthalene;1,2-dimethylpyrrolidine;1,5-dimethylpyrrolidin-2-one;ethane;1-ethyl-4-methylbenzene;5-ethyl-7-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one;5-ethyl-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one;1-ethyl-3-methylimidazolidin-2-one;1-ethyl-4-methylpiperazine;hexan-2-amine;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;3-methylcyclopentene;1-(3-methyl-1H-imidazol-3-ium-5-yl)propan-2-amine;2-methylnaphthalene;2-methylpropylbenzene;1-methyl-4-propylpiperazine;propane;1-propoxybutane;1-propylsulfanylpropan-2-amine;toluene;1,2,4-trimethylbenzene.

Molecular Properties

• Compound Name: 3-aminononan-2-one;benzene;cumene;2,3-dimethylnaphthalene;1,2-dimethylpyrrolidine;1,5-dimethylpyrrolidin-2-one;ethane;1-ethyl-4-methylbenzene;5-ethyl-7-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one;5-ethyl-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one;1-ethyl-3-methylimidazolidin-2-one;1-ethyl-4-methylpiperazine;hexan-2-amine;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;3-methylcyclopentene;1-(3-methyl-1H-imidazol-3-ium-5-yl)propan-2-amine;2-methylnaphthalene;2-methylpropylbenzene;1-methyl-4-propylpiperazine;propane;1-propoxybutane;1-propylsulfanylpropan-2-amine;toluene;1,2,4-trimethylbenzene
• PubChem CID: 157454919
• Molecular Formula: C221H396N17O6S2+
• Molecular Weight: 3451.85 g/mol
• Exact Mass: 3449.06
• IUPAC Name: 3-aminononan-2-one;benzene;cumene;2,3-dimethylnaphthalene;1,2-dimethylpyrrolidine;1,5-dimethylpyrrolidin-2-one;ethane;1-ethyl-4-methylbenzene;5-ethyl-7-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one;5-ethyl-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one;1-ethyl-3-methylimidazolidin-2-one;1-ethyl-4-methylpiperazine;hexan-2-amine;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;3-methylcyclopentene;1-(3-methyl-1H-imidazol-3-ium-5-yl)propan-2-amine;2-methylnaphthalene;2-methylpropylbenzene;1-methyl-4-propylpiperazine;propane;1-propoxybutane;1-propylsulfanylpropan-2-amine;toluene;1,2,4-trimethylbenzene
• SMILES: C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)Cc1ccccc1.CC(C)c1ccccc1.CC(N)Cc1c[n+](C)c[nH]1.CC1C=CCC1.CC1CCC(=O)N1C.CC1CCC1.CC1CCCC1.CC1CCCCC1.CC1CCCN1C.CCC.CCCCC(C)N.CCCCCCC(N)C(C)=O.CCCCOCCC.CCCN1CCN(C)CC1.CCCSCC(C)N.CCN1C(=O)CCNc2ccc(C)cc21.CCN1C(=O)CCSc2ccc(C)cc21.CCN1CCN(C)C1=O.CCN1CCN(C)CC1.CCc1ccc(C)cc1.Cc1cc2ccccc2cc1C.Cc1ccc(C)c(C)c1.Cc1ccc2ccccc2c1.Cc1ccccc1.Cc1ccccc1.c1ccccc1
• InChI: InChI=1S/C12H16N2O.C12H15NOS.C12H12.C11H10.C10H14.C9H19NO.3C9H12.C8H18N2.C7H13N3.C7H16N2.C7H16O.C7H14.2C7H8.C6H12N2O.C6H11NO.C6H15NS.C6H13N.C6H15N.C6H12.C6H10.C6H6.C5H10.C3H8.10C2H6.2CH4/c1-3-14-11-8-9(2)4-5-10(11)13-7-6-12(14)15;1-3-13-10-8-9(2)4-5-11(10)15-7-6-12(13)14;1-9-7-11-5-3-4-6-12(11)8-10(9)2;1-9-6-7-10-4-2-3-5-11(10)8-9;1-9(2)8-10-6-4-3-5-7-10;1-3-4-5-6-7-9(10)8(2)11;1-7-4-5-8(2)9(3)6-7;1-8(2)9-6-4-3-5-7-9;1-3-9-6-4-8(2)5-7-9;1-3-4-10-7-5-9(2)6-8-10;1-6(8)3-7-4-10(2)5-9-7;1-3-9-6-4-8(2)5-7-9;1-3-5-7-8-6-4-2;3*1-7-5-3-2-4-6-7;1-3-8-5-4-7(2)6(8)9;1-5-3-4-6(8)7(5)2;1-3-4-8-5-6(2)7;1-6-4-3-5-7(6)2;1-3-4-5-6(2)7;2*1-6-4-2-3-5-6;1-2-4-6-5-3-1;1-5-3-2-4-5;1-3-2;10*1-2;;/h4-5,8,13H,3,6-7H2,1-2H3;4-5,8H,3,6-7H2,1-2H3;3-8H,1-2H3;2-8H,1H3;3-7,9H,8H2,1-2H3;9H,3-7,10H2,1-2H3;4-6H,1-3H3;3-8H,1-2H3;4-7H,3H2,1-2H3;3-8H2,1-2H3;4-6H,3,8H2,1-2H3;3-7H2,1-2H3;3-7H2,1-2H3;7H,2-6H2,1H3;2*2-6H,1H3;3-5H2,1-2H3;5H,3-4H2,1-2H3;6H,3-5,7H2,1-2H3;6H,3-5H2,1-2H3;6H,3-5,7H2,1-2H3;6H,2-5H2,1H3;2,4,6H,3,5H2,1H3;1-6H;5H,2-4H2,1H3;3H2,1-2H3;10*1-2H3;2*1H4/p+1
• InChIKey: DOWFHDZXGORQGH-UHFFFAOYSA-O
• XLogP: 59.48
• TPSA: 262.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 246
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3451.85
LogP ≤ 5	59.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-aminononan-2-one;benzene;cumene;2,3-dimethylnaphthalene;1,2-dimethylpyrrolidine;1,5-dimethylpyrrolidin-2-one;ethane;1-ethyl-4-methylbenzene;5-ethyl-7-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one;5-ethyl-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one;1-ethyl-3-methylimidazolidin-2-one;1-ethyl-4-methylpiperazine;hexan-2-amine;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;3-methylcyclopentene;1-(3-methyl-1H-imidazol-3-ium-5-yl)propan-2-amine;2-methylnaphthalene;2-methylpropylbenzene;1-methyl-4-propylpiperazine;propane;1-propoxybutane;1-propylsulfanylpropan-2-amine;toluene;1,2,4-trimethylbenzene?

The IUPAC name of 3-aminononan-2-one;benzene;cumene;2,3-dimethylnaphthalene;1,2-dimethylpyrrolidine;1,5-dimethylpyrrolidin-2-one;ethane;1-ethyl-4-methylbenzene;5-ethyl-7-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one;5-ethyl-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one;1-ethyl-3-methylimidazolidin-2-one;1-ethyl-4-methylpiperazine;hexan-2-amine;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;3-methylcyclopentene;1-(3-methyl-1H-imidazol-3-ium-5-yl)propan-2-amine;2-methylnaphthalene;2-methylpropylbenzene;1-methyl-4-propylpiperazine;propane;1-propoxybutane;1-propylsulfanylpropan-2-amine;toluene;1,2,4-trimethylbenzene (CID 157454919) is 3-aminononan-2-one;benzene;cumene;2,3-dimethylnaphthalene;1,2-dimethylpyrrolidine;1,5-dimethylpyrrolidin-2-one;ethane;1-ethyl-4-methylbenzene;5-ethyl-7-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one;5-ethyl-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one;1-ethyl-3-methylimidazolidin-2-one;1-ethyl-4-methylpiperazine;hexan-2-amine;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;3-methylcyclopentene;1-(3-methyl-1H-imidazol-3-ium-5-yl)propan-2-amine;2-methylnaphthalene;2-methylpropylbenzene;1-methyl-4-propylpiperazine;propane;1-propoxybutane;1-propylsulfanylpropan-2-amine;toluene;1,2,4-trimethylbenzene.

What is the SMILES notation for 3-aminononan-2-one;benzene;cumene;2,3-dimethylnaphthalene;1,2-dimethylpyrrolidine;1,5-dimethylpyrrolidin-2-one;ethane;1-ethyl-4-methylbenzene;5-ethyl-7-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one;5-ethyl-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one;1-ethyl-3-methylimidazolidin-2-one;1-ethyl-4-methylpiperazine;hexan-2-amine;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;3-methylcyclopentene;1-(3-methyl-1H-imidazol-3-ium-5-yl)propan-2-amine;2-methylnaphthalene;2-methylpropylbenzene;1-methyl-4-propylpiperazine;propane;1-propoxybutane;1-propylsulfanylpropan-2-amine;toluene;1,2,4-trimethylbenzene?

The canonical SMILES for 3-aminononan-2-one;benzene;cumene;2,3-dimethylnaphthalene;1,2-dimethylpyrrolidine;1,5-dimethylpyrrolidin-2-one;ethane;1-ethyl-4-methylbenzene;5-ethyl-7-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one;5-ethyl-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one;1-ethyl-3-methylimidazolidin-2-one;1-ethyl-4-methylpiperazine;hexan-2-amine;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;3-methylcyclopentene;1-(3-methyl-1H-imidazol-3-ium-5-yl)propan-2-amine;2-methylnaphthalene;2-methylpropylbenzene;1-methyl-4-propylpiperazine;propane;1-propoxybutane;1-propylsulfanylpropan-2-amine;toluene;1,2,4-trimethylbenzene is C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)Cc1ccccc1.CC(C)c1ccccc1.CC(N)Cc1c[n+](C)c[nH]1.CC1C=CCC1.CC1CCC(=O)N1C.CC1CCC1.CC1CCCC1.CC1CCCCC1.CC1CCCN1C.CCC.CCCCC(C)N.CCCCCCC(N)C(C)=O.CCCCOCCC.CCCN1CCN(C)CC1.CCCSCC(C)N.CCN1C(=O)CCNc2ccc(C)cc21.CCN1C(=O)CCSc2ccc(C)cc21.CCN1CCN(C)C1=O.CCN1CCN(C)CC1.CCc1ccc(C)cc1.Cc1cc2ccccc2cc1C.Cc1ccc(C)c(C)c1.Cc1ccc2ccccc2c1.Cc1ccccc1.Cc1ccccc1.c1ccccc1.

What is the InChIKey of 3-aminononan-2-one;benzene;cumene;2,3-dimethylnaphthalene;1,2-dimethylpyrrolidine;1,5-dimethylpyrrolidin-2-one;ethane;1-ethyl-4-methylbenzene;5-ethyl-7-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one;5-ethyl-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one;1-ethyl-3-methylimidazolidin-2-one;1-ethyl-4-methylpiperazine;hexan-2-amine;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;3-methylcyclopentene;1-(3-methyl-1H-imidazol-3-ium-5-yl)propan-2-amine;2-methylnaphthalene;2-methylpropylbenzene;1-methyl-4-propylpiperazine;propane;1-propoxybutane;1-propylsulfanylpropan-2-amine;toluene;1,2,4-trimethylbenzene?

The InChIKey is DOWFHDZXGORQGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N2O.C12H15NOS.C12H12.C11H10.C10H14.C9H19NO.3C9H12.C8H18N2.C7H13N3.C7H16N2.C7H16O.C7H14.2C7H8.C6H12N2O.C6H11NO.C6H15NS.C6H13N.C6H15N.C6H12.C6H10.C6H6.C5H10.C3H8.10C2H6.2CH4/c1-3-14-11-8-9(2)4-5-10(11)13-7-6-12(14)15;1-3-13-10-8-9(2)4-5-11(10)15-7-6-12(13)14;1-9-7-11-5-3-4-6-12(11)8-10(9)2;1-9-6-7-10-4-2-3-5-11(10)8-9;1-9(2)8-10-6-4-3-5-7-10;1-3-4-5-6-7-9(10)8(2)11;1-7-4-5-8(2)9(3)6-7;1-8(2)9-6-4-3-5-7-9;1-3-9-6-4-8(2)5-7-9;1-3-4-10-7-5-9(2)6-8-10;1-6(8)3-7-4-10(2)5-9-7;1-3-9-6-4-8(2)5-7-9;1-3-5-7-8-6-4-2;3*1-7-5-3-2-4-6-7;1-3-8-5-4-7(2)6(8)9;1-5-3-4-6(8)7(5)2;1-3-4-8-5-6(2)7;1-6-4-3-5-7(6)2;1-3-4-5-6(2)7;2*1-6-4-2-3-5-6;1-2-4-6-5-3-1;1-5-3-2-4-5;1-3-2;10*1-2;;/h4-5,8,13H,3,6-7H2,1-2H3;4-5,8H,3,6-7H2,1-2H3;3-8H,1-2H3;2-8H,1H3;3-7,9H,8H2,1-2H3;9H,3-7,10H2,1-2H3;4-6H,1-3H3;3-8H,1-2H3;4-7H,3H2,1-2H3;3-8H2,1-2H3;4-6H,3,8H2,1-2H3;3-7H2,1-2H3;3-7H2,1-2H3;7H,2-6H2,1H3;2*2-6H,1H3;3-5H2,1-2H3;5H,3-4H2,1-2H3;6H,3-5,7H2,1-2H3;6H,3-5H2,1-2H3;6H,3-5,7H2,1-2H3;6H,2-5H2,1H3;2,4,6H,3,5H2,1H3;1-6H;5H,2-4H2,1H3;3H2,1-2H3;10*1-2H3;2*1H4/p+1.

What are the key properties of 3-aminononan-2-one;benzene;cumene;2,3-dimethylnaphthalene;1,2-dimethylpyrrolidine;1,5-dimethylpyrrolidin-2-one;ethane;1-ethyl-4-methylbenzene;5-ethyl-7-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one;5-ethyl-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one;1-ethyl-3-methylimidazolidin-2-one;1-ethyl-4-methylpiperazine;hexan-2-amine;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;3-methylcyclopentene;1-(3-methyl-1H-imidazol-3-ium-5-yl)propan-2-amine;2-methylnaphthalene;2-methylpropylbenzene;1-methyl-4-propylpiperazine;propane;1-propoxybutane;1-propylsulfanylpropan-2-amine;toluene;1,2,4-trimethylbenzene?

3-aminononan-2-one;benzene;cumene;2,3-dimethylnaphthalene;1,2-dimethylpyrrolidine;1,5-dimethylpyrrolidin-2-one;ethane;1-ethyl-4-methylbenzene;5-ethyl-7-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one;5-ethyl-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one;1-ethyl-3-methylimidazolidin-2-one;1-ethyl-4-methylpiperazine;hexan-2-amine;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;3-methylcyclopentene;1-(3-methyl-1H-imidazol-3-ium-5-yl)propan-2-amine;2-methylnaphthalene;2-methylpropylbenzene;1-methyl-4-propylpiperazine;propane;1-propoxybutane;1-propylsulfanylpropan-2-amine;toluene;1,2,4-trimethylbenzene has a molecular weight of 3451.85 g/mol, XLogP of 59.48, 30 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminononan-2-one;benzene;cumene;2,3-dimethylnaphthalene;1,2-dimethylpyrrolidine;1,5-dimethylpyrrolidin-2-one;ethane;1-ethyl-4-methylbenzene;5-ethyl-7-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one;5-ethyl-7-methyl-2,3-dihydro-1,5-benzothiazepin-4-one;1-ethyl-3-methylimidazolidin-2-one;1-ethyl-4-methylpiperazine;hexan-2-amine;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;3-methylcyclopentene;1-(3-methyl-1H-imidazol-3-ium-5-yl)propan-2-amine;2-methylnaphthalene;2-methylpropylbenzene;1-methyl-4-propylpiperazine;propane;1-propoxybutane;1-propylsulfanylpropan-2-amine;toluene;1,2,4-trimethylbenzene is sourced from PubChem (CID 157454919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).