(NE)-N-[[1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]imidazol-2-yl]methylidene]hydroxylamine;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carbohydrazide;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide;trihydrobromide

C40H55Br3N15O5+3 — CID 172975739

IUPAC(NE)-N-[[1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]imidazol-2-yl]methylidene]hydroxylamine;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carbohydrazide;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide;trihydrobromide
SMILESBr.Br.Br.Cc1cc(C)c[n+](CCCn2ccnc2/C=N/O)c1.NC(=O)c1cc[n+](CCCn2ccnc2/C=N/O)cc1.NNC(=O)c1cc[n+](CCCn2ccnc2/C=N/O)cc1
InChIInChI=1S/C14H18N4O.C13H16N6O2.C13H15N5O2.3BrH/c1-12-8-13(2)11-17(10-12)5-3-6-18-7-4-15-14(18)9-16-19;14-17-13(20)11-2-7-18(8-3-11)5-1-6-19-9-4-15-12(19)10-16-21;14-13(19)11-2-7-17(8-3-11)5-1-6-18-9-4-15-12(18)10-16-20;;;/h4,7-11H,3,5-6H2,1-2H3;2-4,7-10,14H,1,5-6H2,(H2,15,20,21);2-4,7-10H,1,5-6H2,(H2-,14,15,19,20);3*1H/p+3/b16-9+;;;;;
InChIKeyIDCKZLUFJORLBO-VTTLYCSVSA-Q
MW1065.69 g/mol
LogP3.26
Rot. Bonds17

About (NE)-N-[[1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]imidazol-2-yl]methylidene]hydroxylamine;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carbohydrazide;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide;trihydrobromide

(NE)-N-[[1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]imidazol-2-yl]methylidene]hydroxylamine;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carbohydrazide;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide;trihydrobromide (PubChem CID 172975739) has the molecular formula C40H55Br3N15O5+3 and a molecular weight of 1065.69 g/mol. Its IUPAC name is (NE)-N-[[1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]imidazol-2-yl]methylidene]hydroxylamine;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carbohydrazide;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide;trihydrobromide.

Molecular Properties

Compound Name(NE)-N-[[1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]imidazol-2-yl]methylidene]hydroxylamine;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carbohydrazide;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide;trihydrobromide
PubChem CID172975739
Molecular FormulaC40H55Br3N15O5+3
Molecular Weight1065.69 g/mol
Exact Mass1062.20
IUPAC Name(NE)-N-[[1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]imidazol-2-yl]methylidene]hydroxylamine;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carbohydrazide;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide;trihydrobromide
SMILESBr.Br.Br.Cc1cc(C)c[n+](CCCn2ccnc2/C=N/O)c1.NC(=O)c1cc[n+](CCCn2ccnc2/C=N/O)cc1.NNC(=O)c1cc[n+](CCCn2ccnc2/C=N/O)cc1
InChIInChI=1S/C14H18N4O.C13H16N6O2.C13H15N5O2.3BrH/c1-12-8-13(2)11-17(10-12)5-3-6-18-7-4-15-14(18)9-16-19;14-17-13(20)11-2-7-18(8-3-11)5-1-6-19-9-4-15-12(19)10-16-21;14-13(19)11-2-7-17(8-3-11)5-1-6-18-9-4-15-12(18)10-16-20;;;/h4,7-11H,3,5-6H2,1-2H3;2-4,7-10,14H,1,5-6H2,(H2,15,20,21);2-4,7-10H,1,5-6H2,(H2-,14,15,19,20);3*1H/p+3/b16-9+;;;;;
InChIKeyIDCKZLUFJORLBO-VTTLYCSVSA-Q
XLogP3.26
TPSA261.08 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.69
LogP ≤ 53.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]imidazol-2-yl]methylidene]hydroxylamine;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carbohydrazide;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide;trihydrobromide?
The IUPAC name of (NE)-N-[[1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]imidazol-2-yl]methylidene]hydroxylamine;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carbohydrazide;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide;trihydrobromide (CID 172975739) is (NE)-N-[[1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]imidazol-2-yl]methylidene]hydroxylamine;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carbohydrazide;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide;trihydrobromide.
What is the SMILES notation for (NE)-N-[[1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]imidazol-2-yl]methylidene]hydroxylamine;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carbohydrazide;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide;trihydrobromide?
The canonical SMILES for (NE)-N-[[1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]imidazol-2-yl]methylidene]hydroxylamine;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carbohydrazide;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide;trihydrobromide is Br.Br.Br.Cc1cc(C)c[n+](CCCn2ccnc2/C=N/O)c1.NC(=O)c1cc[n+](CCCn2ccnc2/C=N/O)cc1.NNC(=O)c1cc[n+](CCCn2ccnc2/C=N/O)cc1.
What is the InChIKey of (NE)-N-[[1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]imidazol-2-yl]methylidene]hydroxylamine;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carbohydrazide;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide;trihydrobromide?
The InChIKey is IDCKZLUFJORLBO-VTTLYCSVSA-Q. The full InChI is InChI=1S/C14H18N4O.C13H16N6O2.C13H15N5O2.3BrH/c1-12-8-13(2)11-17(10-12)5-3-6-18-7-4-15-14(18)9-16-19;14-17-13(20)11-2-7-18(8-3-11)5-1-6-19-9-4-15-12(19)10-16-21;14-13(19)11-2-7-17(8-3-11)5-1-6-18-9-4-15-12(18)10-16-20;;;/h4,7-11H,3,5-6H2,1-2H3;2-4,7-10,14H,1,5-6H2,(H2,15,20,21);2-4,7-10H,1,5-6H2,(H2-,14,15,19,20);3*1H/p+3/b16-9+;;;;;.
What are the key properties of (NE)-N-[[1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]imidazol-2-yl]methylidene]hydroxylamine;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carbohydrazide;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide;trihydrobromide?
(NE)-N-[[1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]imidazol-2-yl]methylidene]hydroxylamine;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carbohydrazide;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide;trihydrobromide has a molecular weight of 1065.69 g/mol, XLogP of 3.26, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]imidazol-2-yl]methylidene]hydroxylamine;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carbohydrazide;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide;trihydrobromide is sourced from PubChem (CID 172975739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).