ethanol;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-3,5-dinitropyridine;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyridine-3,5-diamine;methyl sulfate;chloride

C31H55ClN8O9S — CID 159982457

IUPACethanol;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-3,5-dinitropyridine;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyridine-3,5-diamine;methyl sulfate;chloride
SMILESCCO.COS(=O)(=O)[O-].C[N+]1(CCCc2ncc(N)cc2N)CCCCC1.C[N+]1(CCCc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])CCCCC1.[Cl-]
InChIInChI=1S/C14H21N4O4.C14H25N4.C2H6O.CH4O4S.ClH/c1-18(7-3-2-4-8-18)9-5-6-13-14(17(21)22)10-12(11-15-13)16(19)20;1-18(7-3-2-4-8-18)9-5-6-14-13(16)10-12(15)11-17-14;1-2-3;1-5-6(2,3)4;/h10-11H,2-9H2,1H3;10-11H,2-9,15-16H2,1H3;3H,2H2,1H3;1H3,(H,2,3,4);1H/q2*+1;;;/p-2
InChIKeyDDGCXEAMHYLRGH-UHFFFAOYSA-L
MW751.35 g/mol
LogP0.37
Rot. Bonds11

About ethanol;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-3,5-dinitropyridine;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyridine-3,5-diamine;methyl sulfate;chloride

ethanol;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-3,5-dinitropyridine;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyridine-3,5-diamine;methyl sulfate;chloride (PubChem CID 159982457) has the molecular formula C31H55ClN8O9S and a molecular weight of 751.35 g/mol. Its IUPAC name is ethanol;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-3,5-dinitropyridine;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyridine-3,5-diamine;methyl sulfate;chloride.

Molecular Properties

Compound Nameethanol;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-3,5-dinitropyridine;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyridine-3,5-diamine;methyl sulfate;chloride
PubChem CID159982457
Molecular FormulaC31H55ClN8O9S
Molecular Weight751.35 g/mol
Exact Mass750.35
IUPAC Nameethanol;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-3,5-dinitropyridine;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyridine-3,5-diamine;methyl sulfate;chloride
SMILESCCO.COS(=O)(=O)[O-].C[N+]1(CCCc2ncc(N)cc2N)CCCCC1.C[N+]1(CCCc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])CCCCC1.[Cl-]
InChIInChI=1S/C14H21N4O4.C14H25N4.C2H6O.CH4O4S.ClH/c1-18(7-3-2-4-8-18)9-5-6-13-14(17(21)22)10-12(11-15-13)16(19)20;1-18(7-3-2-4-8-18)9-5-6-14-13(16)10-12(15)11-17-14;1-2-3;1-5-6(2,3)4;/h10-11H,2-9H2,1H3;10-11H,2-9,15-16H2,1H3;3H,2H2,1H3;1H3,(H,2,3,4);1H/q2*+1;;;/p-2
InChIKeyDDGCXEAMHYLRGH-UHFFFAOYSA-L
XLogP0.37
TPSA250.76 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.35
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanol;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-3,5-dinitropyridine;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyridine-3,5-diamine;methyl sulfate;chloride?
The IUPAC name of ethanol;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-3,5-dinitropyridine;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyridine-3,5-diamine;methyl sulfate;chloride (CID 159982457) is ethanol;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-3,5-dinitropyridine;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyridine-3,5-diamine;methyl sulfate;chloride.
What is the SMILES notation for ethanol;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-3,5-dinitropyridine;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyridine-3,5-diamine;methyl sulfate;chloride?
The canonical SMILES for ethanol;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-3,5-dinitropyridine;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyridine-3,5-diamine;methyl sulfate;chloride is CCO.COS(=O)(=O)[O-].C[N+]1(CCCc2ncc(N)cc2N)CCCCC1.C[N+]1(CCCc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])CCCCC1.[Cl-].
What is the InChIKey of ethanol;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-3,5-dinitropyridine;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyridine-3,5-diamine;methyl sulfate;chloride?
The InChIKey is DDGCXEAMHYLRGH-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H21N4O4.C14H25N4.C2H6O.CH4O4S.ClH/c1-18(7-3-2-4-8-18)9-5-6-13-14(17(21)22)10-12(11-15-13)16(19)20;1-18(7-3-2-4-8-18)9-5-6-14-13(16)10-12(15)11-17-14;1-2-3;1-5-6(2,3)4;/h10-11H,2-9H2,1H3;10-11H,2-9,15-16H2,1H3;3H,2H2,1H3;1H3,(H,2,3,4);1H/q2*+1;;;/p-2.
What are the key properties of ethanol;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-3,5-dinitropyridine;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyridine-3,5-diamine;methyl sulfate;chloride?
ethanol;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-3,5-dinitropyridine;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyridine-3,5-diamine;methyl sulfate;chloride has a molecular weight of 751.35 g/mol, XLogP of 0.37, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-3,5-dinitropyridine;2-[3-(1-methylpiperidin-1-ium-1-yl)propyl]pyridine-3,5-diamine;methyl sulfate;chloride is sourced from PubChem (CID 159982457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).