azane;methane;2-methyl-1-(3-nitro-2-pyridinyl)piperazine;1-[3-methyl-4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid;hydroiodide

C39H46IN9O7 — CID 162058045

IUPACazane;methane;2-methyl-1-(3-nitro-2-pyridinyl)piperazine;1-[3-methyl-4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid;hydroiodide
SMILESC.CC1CN(C(=O)C#Cc2ccccc2)CCN1c1ncccc1[N+](=O)[O-].CC1CNCCN1c1ncccc1[N+](=O)[O-].I.N.O=C(O)C#Cc1ccccc1
InChIInChI=1S/C19H18N4O3.C10H14N4O2.C9H6O2.CH4.HI.H3N/c1-15-14-21(18(24)10-9-16-6-3-2-4-7-16)12-13-22(15)19-17(23(25)26)8-5-11-20-19;1-8-7-11-5-6-13(8)10-9(14(15)16)3-2-4-12-10;10-9(11)7-6-8-4-2-1-3-5-8;;;/h2-8,11,15H,12-14H2,1H3;2-4,8,11H,5-7H2,1H3;1-5H,(H,10,11);1H4;1H;1H3
InChIKeyUVSYBTNYBRCYEO-UHFFFAOYSA-N
MW879.76 g/mol
LogP5.41
Rot. Bonds4

About azane;methane;2-methyl-1-(3-nitro-2-pyridinyl)piperazine;1-[3-methyl-4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid;hydroiodide

azane;methane;2-methyl-1-(3-nitro-2-pyridinyl)piperazine;1-[3-methyl-4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid;hydroiodide (PubChem CID 162058045) has the molecular formula C39H46IN9O7 and a molecular weight of 879.76 g/mol. Its IUPAC name is azane;methane;2-methyl-1-(3-nitro-2-pyridinyl)piperazine;1-[3-methyl-4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid;hydroiodide.

Molecular Properties

Compound Nameazane;methane;2-methyl-1-(3-nitro-2-pyridinyl)piperazine;1-[3-methyl-4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid;hydroiodide
PubChem CID162058045
Molecular FormulaC39H46IN9O7
Molecular Weight879.76 g/mol
Exact Mass879.26
IUPAC Nameazane;methane;2-methyl-1-(3-nitro-2-pyridinyl)piperazine;1-[3-methyl-4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid;hydroiodide
SMILESC.CC1CN(C(=O)C#Cc2ccccc2)CCN1c1ncccc1[N+](=O)[O-].CC1CNCCN1c1ncccc1[N+](=O)[O-].I.N.O=C(O)C#Cc1ccccc1
InChIInChI=1S/C19H18N4O3.C10H14N4O2.C9H6O2.CH4.HI.H3N/c1-15-14-21(18(24)10-9-16-6-3-2-4-7-16)12-13-22(15)19-17(23(25)26)8-5-11-20-19;1-8-7-11-5-6-13(8)10-9(14(15)16)3-2-4-12-10;10-9(11)7-6-8-4-2-1-3-5-8;;;/h2-8,11,15H,12-14H2,1H3;2-4,8,11H,5-7H2,1H3;1-5H,(H,10,11);1H4;1H;1H3
InChIKeyUVSYBTNYBRCYEO-UHFFFAOYSA-N
XLogP5.41
TPSA223.18 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.76
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;methane;2-methyl-1-(3-nitro-2-pyridinyl)piperazine;1-[3-methyl-4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid;hydroiodide?
The IUPAC name of azane;methane;2-methyl-1-(3-nitro-2-pyridinyl)piperazine;1-[3-methyl-4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid;hydroiodide (CID 162058045) is azane;methane;2-methyl-1-(3-nitro-2-pyridinyl)piperazine;1-[3-methyl-4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid;hydroiodide.
What is the SMILES notation for azane;methane;2-methyl-1-(3-nitro-2-pyridinyl)piperazine;1-[3-methyl-4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid;hydroiodide?
The canonical SMILES for azane;methane;2-methyl-1-(3-nitro-2-pyridinyl)piperazine;1-[3-methyl-4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid;hydroiodide is C.CC1CN(C(=O)C#Cc2ccccc2)CCN1c1ncccc1[N+](=O)[O-].CC1CNCCN1c1ncccc1[N+](=O)[O-].I.N.O=C(O)C#Cc1ccccc1.
What is the InChIKey of azane;methane;2-methyl-1-(3-nitro-2-pyridinyl)piperazine;1-[3-methyl-4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid;hydroiodide?
The InChIKey is UVSYBTNYBRCYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3.C10H14N4O2.C9H6O2.CH4.HI.H3N/c1-15-14-21(18(24)10-9-16-6-3-2-4-7-16)12-13-22(15)19-17(23(25)26)8-5-11-20-19;1-8-7-11-5-6-13(8)10-9(14(15)16)3-2-4-12-10;10-9(11)7-6-8-4-2-1-3-5-8;;;/h2-8,11,15H,12-14H2,1H3;2-4,8,11H,5-7H2,1H3;1-5H,(H,10,11);1H4;1H;1H3.
What are the key properties of azane;methane;2-methyl-1-(3-nitro-2-pyridinyl)piperazine;1-[3-methyl-4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid;hydroiodide?
azane;methane;2-methyl-1-(3-nitro-2-pyridinyl)piperazine;1-[3-methyl-4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid;hydroiodide has a molecular weight of 879.76 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methane;2-methyl-1-(3-nitro-2-pyridinyl)piperazine;1-[3-methyl-4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid;hydroiodide is sourced from PubChem (CID 162058045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).