butan-1-ol;methanesulfonate;1-methylimidazole;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6-nitro-2,3-dihydroindole;2-(6-nitro-2,3-dihydroindol-1-yl)ethyl methanesulfonate;chloride;hydrochloride

C48H70Cl2N12O11S2 — CID 160598152

IUPACbutan-1-ol;methanesulfonate;1-methylimidazole;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6-nitro-2,3-dihydroindole;2-(6-nitro-2,3-dihydroindol-1-yl)ethyl methanesulfonate;chloride;hydrochloride
SMILESCCCCO.CS(=O)(=O)OCCN1CCc2ccc([N+](=O)[O-])cc21.CS(=O)(=O)[O-].C[n+]1ccn(CCN2CCc3ccc(N)cc32)c1.C[n+]1ccn(CCN2CCc3ccc([N+](=O)[O-])cc32)c1.Cl.Cn1ccnc1.[Cl-]
InChIInChI=1S/C14H17N4O2.C14H19N4.C11H14N2O5S.C4H6N2.C4H10O.CH4O3S.2ClH/c1-15-6-7-16(11-15)8-9-17-5-4-12-2-3-13(18(19)20)10-14(12)17;1-16-6-7-17(11-16)8-9-18-5-4-12-2-3-13(15)10-14(12)18;1-19(16,17)18-7-6-12-5-4-9-2-3-10(13(14)15)8-11(9)12;1-6-3-2-5-4-6;1-2-3-4-5;1-5(2,3)4;;/h2-3,6-7,10-11H,4-5,8-9H2,1H3;2-3,6-7,10-11H,4-5,8-9,15H2,1H3;2-3,8H,4-7H2,1H3;2-4H,1H3;5H,2-4H2,1H3;1H3,(H,2,3,4);2*1H/q2*+1;;;;;;/p-2
InChIKeyLZYKKKQIZOVVJC-UHFFFAOYSA-L
MW1126.20 g/mol
LogP0.96
Rot. Bonds14

About butan-1-ol;methanesulfonate;1-methylimidazole;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6-nitro-2,3-dihydroindole;2-(6-nitro-2,3-dihydroindol-1-yl)ethyl methanesulfonate;chloride;hydrochloride

butan-1-ol;methanesulfonate;1-methylimidazole;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6-nitro-2,3-dihydroindole;2-(6-nitro-2,3-dihydroindol-1-yl)ethyl methanesulfonate;chloride;hydrochloride (PubChem CID 160598152) has the molecular formula C48H70Cl2N12O11S2 and a molecular weight of 1126.20 g/mol. Its IUPAC name is butan-1-ol;methanesulfonate;1-methylimidazole;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6-nitro-2,3-dihydroindole;2-(6-nitro-2,3-dihydroindol-1-yl)ethyl methanesulfonate;chloride;hydrochloride.

Molecular Properties

Compound Namebutan-1-ol;methanesulfonate;1-methylimidazole;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6-nitro-2,3-dihydroindole;2-(6-nitro-2,3-dihydroindol-1-yl)ethyl methanesulfonate;chloride;hydrochloride
PubChem CID160598152
Molecular FormulaC48H70Cl2N12O11S2
Molecular Weight1126.20 g/mol
Exact Mass1124.41
IUPAC Namebutan-1-ol;methanesulfonate;1-methylimidazole;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6-nitro-2,3-dihydroindole;2-(6-nitro-2,3-dihydroindol-1-yl)ethyl methanesulfonate;chloride;hydrochloride
SMILESCCCCO.CS(=O)(=O)OCCN1CCc2ccc([N+](=O)[O-])cc21.CS(=O)(=O)[O-].C[n+]1ccn(CCN2CCc3ccc(N)cc32)c1.C[n+]1ccn(CCN2CCc3ccc([N+](=O)[O-])cc32)c1.Cl.Cn1ccnc1.[Cl-]
InChIInChI=1S/C14H17N4O2.C14H19N4.C11H14N2O5S.C4H6N2.C4H10O.CH4O3S.2ClH/c1-15-6-7-16(11-15)8-9-17-5-4-12-2-3-13(18(19)20)10-14(12)17;1-16-6-7-17(11-16)8-9-18-5-4-12-2-3-13(15)10-14(12)18;1-19(16,17)18-7-6-12-5-4-9-2-3-10(13(14)15)8-11(9)12;1-6-3-2-5-4-6;1-2-3-4-5;1-5(2,3)4;;/h2-3,6-7,10-11H,4-5,8-9H2,1H3;2-3,6-7,10-11H,4-5,8-9,15H2,1H3;2-3,8H,4-7H2,1H3;2-4H,1H3;5H,2-4H2,1H3;1H3,(H,2,3,4);2*1H/q2*+1;;;;;;/p-2
InChIKeyLZYKKKQIZOVVJC-UHFFFAOYSA-L
XLogP0.96
TPSA278.26 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.20
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze butan-1-ol;methanesulfonate;1-methylimidazole;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6-nitro-2,3-dihydroindole;2-(6-nitro-2,3-dihydroindol-1-yl)ethyl methanesulfonate;chloride;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-1-ol;methanesulfonate;1-methylimidazole;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6-nitro-2,3-dihydroindole;2-(6-nitro-2,3-dihydroindol-1-yl)ethyl methanesulfonate;chloride;hydrochloride?
The IUPAC name of butan-1-ol;methanesulfonate;1-methylimidazole;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6-nitro-2,3-dihydroindole;2-(6-nitro-2,3-dihydroindol-1-yl)ethyl methanesulfonate;chloride;hydrochloride (CID 160598152) is butan-1-ol;methanesulfonate;1-methylimidazole;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6-nitro-2,3-dihydroindole;2-(6-nitro-2,3-dihydroindol-1-yl)ethyl methanesulfonate;chloride;hydrochloride.
What is the SMILES notation for butan-1-ol;methanesulfonate;1-methylimidazole;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6-nitro-2,3-dihydroindole;2-(6-nitro-2,3-dihydroindol-1-yl)ethyl methanesulfonate;chloride;hydrochloride?
The canonical SMILES for butan-1-ol;methanesulfonate;1-methylimidazole;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6-nitro-2,3-dihydroindole;2-(6-nitro-2,3-dihydroindol-1-yl)ethyl methanesulfonate;chloride;hydrochloride is CCCCO.CS(=O)(=O)OCCN1CCc2ccc([N+](=O)[O-])cc21.CS(=O)(=O)[O-].C[n+]1ccn(CCN2CCc3ccc(N)cc32)c1.C[n+]1ccn(CCN2CCc3ccc([N+](=O)[O-])cc32)c1.Cl.Cn1ccnc1.[Cl-].
What is the InChIKey of butan-1-ol;methanesulfonate;1-methylimidazole;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6-nitro-2,3-dihydroindole;2-(6-nitro-2,3-dihydroindol-1-yl)ethyl methanesulfonate;chloride;hydrochloride?
The InChIKey is LZYKKKQIZOVVJC-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H17N4O2.C14H19N4.C11H14N2O5S.C4H6N2.C4H10O.CH4O3S.2ClH/c1-15-6-7-16(11-15)8-9-17-5-4-12-2-3-13(18(19)20)10-14(12)17;1-16-6-7-17(11-16)8-9-18-5-4-12-2-3-13(15)10-14(12)18;1-19(16,17)18-7-6-12-5-4-9-2-3-10(13(14)15)8-11(9)12;1-6-3-2-5-4-6;1-2-3-4-5;1-5(2,3)4;;/h2-3,6-7,10-11H,4-5,8-9H2,1H3;2-3,6-7,10-11H,4-5,8-9,15H2,1H3;2-3,8H,4-7H2,1H3;2-4H,1H3;5H,2-4H2,1H3;1H3,(H,2,3,4);2*1H/q2*+1;;;;;;/p-2.
What are the key properties of butan-1-ol;methanesulfonate;1-methylimidazole;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6-nitro-2,3-dihydroindole;2-(6-nitro-2,3-dihydroindol-1-yl)ethyl methanesulfonate;chloride;hydrochloride?
butan-1-ol;methanesulfonate;1-methylimidazole;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6-nitro-2,3-dihydroindole;2-(6-nitro-2,3-dihydroindol-1-yl)ethyl methanesulfonate;chloride;hydrochloride has a molecular weight of 1126.20 g/mol, XLogP of 0.96, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;methanesulfonate;1-methylimidazole;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-2,3-dihydroindol-6-amine;1-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-6-nitro-2,3-dihydroindole;2-(6-nitro-2,3-dihydroindol-1-yl)ethyl methanesulfonate;chloride;hydrochloride is sourced from PubChem (CID 160598152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).