acetic acid;[(Z)-[[6-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]-2-pyridinyl]furan-2-yl]-3-pyridinyl]-aminomethylidene]amino] acetate;bis(6-[5-(5-carbamimidoyl-2-pyridinyl)furan-2-yl]pyridine-3-carboximidamide);2-chloro-5-isocyanopyridine;N'-hydroxy-6-[5-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;6-[5-(5-isocyano-2-pyridinyl)furan-2-yl]pyridine-3-carbonitrile;tributyl-(5-tributylstannylfuran-2-yl)stannane;hydrochloride

C120H132Cl2N30O14Sn2 — CID 172986684

IUPACacetic acid;[(Z)-[[6-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]-2-pyridinyl]furan-2-yl]-3-pyridinyl]-aminomethylidene]amino] acetate;bis(6-[5-(5-carbamimidoyl-2-pyridinyl)furan-2-yl]pyridine-3-carboximidamide);2-chloro-5-isocyanopyridine;N'-hydroxy-6-[5-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;6-[5-(5-isocyano-2-pyridinyl)furan-2-yl]pyridine-3-carbonitrile;tributyl-(5-tributylstannylfuran-2-yl)stannane;hydrochloride
SMILESCC(=O)O.CC(=O)O/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/OC(C)=O)cn3)o2)nc1.CCCC[Sn](CCCC)(CCCC)c1ccc([Sn](CCCC)(CCCC)CCCC)o1.Cl.N/C(=N\O)c1ccc(-c2ccc(-c3ccc(/C(N)=N/O)cn3)o2)nc1.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cn3)o2)nc1.[C-]#[N+]c1ccc(Cl)nc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cn3)o2)nc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cn3)o2)nc1
InChIInChI=1S/C20H18N6O5.C16H14N6O3.2C16H14N6O.C16H8N4O.C6H3ClN2.C4H2O.6C4H9.C2H4O2.ClH.2Sn/c1-11(27)30-25-19(21)13-3-5-15(23-9-13)17-7-8-18(29-17)16-6-4-14(10-24-16)20(22)26-31-12(2)28;17-15(21-23)9-1-3-11(19-7-9)13-5-6-14(25-13)12-4-2-10(8-20-12)16(18)22-24;2*17-15(18)9-1-3-11(21-7-9)13-5-6-14(23-13)12-4-2-10(8-22-12)16(19)20;1-18-12-3-5-14(20-10-12)16-7-6-15(21-16)13-4-2-11(8-17)9-19-13;1-8-5-2-3-6(7)9-4-5;1-2-4-5-3-1;6*1-3-4-2;1-2(3)4;;;/h3-10H,1-2H3,(H2,21,25)(H2,22,26);1-8,23-24H,(H2,17,21)(H2,18,22);2*1-8H,(H3,17,18)(H3,19,20);2-7,9-10H;2-4H;1-2H;6*1,3-4H2,2H3;1H3,(H,3,4);1H;;
InChIKeyMCUXNYDZQMZWCP-UHFFFAOYSA-N
MW2526.90 g/mol
LogP23.32
Rot. Bonds40

About acetic acid;[(Z)-[[6-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]-2-pyridinyl]furan-2-yl]-3-pyridinyl]-aminomethylidene]amino] acetate;bis(6-[5-(5-carbamimidoyl-2-pyridinyl)furan-2-yl]pyridine-3-carboximidamide);2-chloro-5-isocyanopyridine;N'-hydroxy-6-[5-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;6-[5-(5-isocyano-2-pyridinyl)furan-2-yl]pyridine-3-carbonitrile;tributyl-(5-tributylstannylfuran-2-yl)stannane;hydrochloride

acetic acid;[(Z)-[[6-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]-2-pyridinyl]furan-2-yl]-3-pyridinyl]-aminomethylidene]amino] acetate;bis(6-[5-(5-carbamimidoyl-2-pyridinyl)furan-2-yl]pyridine-3-carboximidamide);2-chloro-5-isocyanopyridine;N'-hydroxy-6-[5-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;6-[5-(5-isocyano-2-pyridinyl)furan-2-yl]pyridine-3-carbonitrile;tributyl-(5-tributylstannylfuran-2-yl)stannane;hydrochloride (PubChem CID 172986684) has the molecular formula C120H132Cl2N30O14Sn2 and a molecular weight of 2526.90 g/mol. Its IUPAC name is acetic acid;[(Z)-[[6-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]-2-pyridinyl]furan-2-yl]-3-pyridinyl]-aminomethylidene]amino] acetate;bis(6-[5-(5-carbamimidoyl-2-pyridinyl)furan-2-yl]pyridine-3-carboximidamide);2-chloro-5-isocyanopyridine;N'-hydroxy-6-[5-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;6-[5-(5-isocyano-2-pyridinyl)furan-2-yl]pyridine-3-carbonitrile;tributyl-(5-tributylstannylfuran-2-yl)stannane;hydrochloride.

Molecular Properties

Compound Nameacetic acid;[(Z)-[[6-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]-2-pyridinyl]furan-2-yl]-3-pyridinyl]-aminomethylidene]amino] acetate;bis(6-[5-(5-carbamimidoyl-2-pyridinyl)furan-2-yl]pyridine-3-carboximidamide);2-chloro-5-isocyanopyridine;N'-hydroxy-6-[5-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;6-[5-(5-isocyano-2-pyridinyl)furan-2-yl]pyridine-3-carbonitrile;tributyl-(5-tributylstannylfuran-2-yl)stannane;hydrochloride
PubChem CID172986684
Molecular FormulaC120H132Cl2N30O14Sn2
Molecular Weight2526.90 g/mol
Exact Mass2526.80
IUPAC Nameacetic acid;[(Z)-[[6-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]-2-pyridinyl]furan-2-yl]-3-pyridinyl]-aminomethylidene]amino] acetate;bis(6-[5-(5-carbamimidoyl-2-pyridinyl)furan-2-yl]pyridine-3-carboximidamide);2-chloro-5-isocyanopyridine;N'-hydroxy-6-[5-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;6-[5-(5-isocyano-2-pyridinyl)furan-2-yl]pyridine-3-carbonitrile;tributyl-(5-tributylstannylfuran-2-yl)stannane;hydrochloride
SMILESCC(=O)O.CC(=O)O/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/OC(C)=O)cn3)o2)nc1.CCCC[Sn](CCCC)(CCCC)c1ccc([Sn](CCCC)(CCCC)CCCC)o1.Cl.N/C(=N\O)c1ccc(-c2ccc(-c3ccc(/C(N)=N/O)cn3)o2)nc1.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cn3)o2)nc1.[C-]#[N+]c1ccc(Cl)nc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cn3)o2)nc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cn3)o2)nc1
InChIInChI=1S/C20H18N6O5.C16H14N6O3.2C16H14N6O.C16H8N4O.C6H3ClN2.C4H2O.6C4H9.C2H4O2.ClH.2Sn/c1-11(27)30-25-19(21)13-3-5-15(23-9-13)17-7-8-18(29-17)16-6-4-14(10-24-16)20(22)26-31-12(2)28;17-15(21-23)9-1-3-11(19-7-9)13-5-6-14(25-13)12-4-2-10(8-20-12)16(18)22-24;2*17-15(18)9-1-3-11(21-7-9)13-5-6-14(23-13)12-4-2-10(8-22-12)16(19)20;1-18-12-3-5-14(20-10-12)16-7-6-15(21-16)13-4-2-11(8-17)9-19-13;1-8-5-2-3-6(7)9-4-5;1-2-4-5-3-1;6*1-3-4-2;1-2(3)4;;;/h3-10H,1-2H3,(H2,21,25)(H2,22,26);1-8,23-24H,(H2,17,21)(H2,18,22);2*1-8H,(H3,17,18)(H3,19,20);2-7,9-10H;2-4H;1-2H;6*1,3-4H2,2H3;1H3,(H,3,4);1H;;
InChIKeyMCUXNYDZQMZWCP-UHFFFAOYSA-N
XLogP23.32
TPSA736.50 Ų
H-Bond Donors15
H-Bond Acceptors33
Rotatable Bonds40
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002526.90
LogP ≤ 523.32
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze acetic acid;[(Z)-[[6-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]-2-pyridinyl]furan-2-yl]-3-pyridinyl]-aminomethylidene]amino] acetate;bis(6-[5-(5-carbamimidoyl-2-pyridinyl)furan-2-yl]pyridine-3-carboximidamide);2-chloro-5-isocyanopyridine;N'-hydroxy-6-[5-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;6-[5-(5-isocyano-2-pyridinyl)furan-2-yl]pyridine-3-carbonitrile;tributyl-(5-tributylstannylfuran-2-yl)stannane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[(Z)-[[6-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]-2-pyridinyl]furan-2-yl]-3-pyridinyl]-aminomethylidene]amino] acetate;bis(6-[5-(5-carbamimidoyl-2-pyridinyl)furan-2-yl]pyridine-3-carboximidamide);2-chloro-5-isocyanopyridine;N'-hydroxy-6-[5-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;6-[5-(5-isocyano-2-pyridinyl)furan-2-yl]pyridine-3-carbonitrile;tributyl-(5-tributylstannylfuran-2-yl)stannane;hydrochloride?
The IUPAC name of acetic acid;[(Z)-[[6-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]-2-pyridinyl]furan-2-yl]-3-pyridinyl]-aminomethylidene]amino] acetate;bis(6-[5-(5-carbamimidoyl-2-pyridinyl)furan-2-yl]pyridine-3-carboximidamide);2-chloro-5-isocyanopyridine;N'-hydroxy-6-[5-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;6-[5-(5-isocyano-2-pyridinyl)furan-2-yl]pyridine-3-carbonitrile;tributyl-(5-tributylstannylfuran-2-yl)stannane;hydrochloride (CID 172986684) is acetic acid;[(Z)-[[6-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]-2-pyridinyl]furan-2-yl]-3-pyridinyl]-aminomethylidene]amino] acetate;bis(6-[5-(5-carbamimidoyl-2-pyridinyl)furan-2-yl]pyridine-3-carboximidamide);2-chloro-5-isocyanopyridine;N'-hydroxy-6-[5-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;6-[5-(5-isocyano-2-pyridinyl)furan-2-yl]pyridine-3-carbonitrile;tributyl-(5-tributylstannylfuran-2-yl)stannane;hydrochloride.
What is the SMILES notation for acetic acid;[(Z)-[[6-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]-2-pyridinyl]furan-2-yl]-3-pyridinyl]-aminomethylidene]amino] acetate;bis(6-[5-(5-carbamimidoyl-2-pyridinyl)furan-2-yl]pyridine-3-carboximidamide);2-chloro-5-isocyanopyridine;N'-hydroxy-6-[5-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;6-[5-(5-isocyano-2-pyridinyl)furan-2-yl]pyridine-3-carbonitrile;tributyl-(5-tributylstannylfuran-2-yl)stannane;hydrochloride?
The canonical SMILES for acetic acid;[(Z)-[[6-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]-2-pyridinyl]furan-2-yl]-3-pyridinyl]-aminomethylidene]amino] acetate;bis(6-[5-(5-carbamimidoyl-2-pyridinyl)furan-2-yl]pyridine-3-carboximidamide);2-chloro-5-isocyanopyridine;N'-hydroxy-6-[5-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;6-[5-(5-isocyano-2-pyridinyl)furan-2-yl]pyridine-3-carbonitrile;tributyl-(5-tributylstannylfuran-2-yl)stannane;hydrochloride is CC(=O)O.CC(=O)O/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/OC(C)=O)cn3)o2)nc1.CCCC[Sn](CCCC)(CCCC)c1ccc([Sn](CCCC)(CCCC)CCCC)o1.Cl.N/C(=N\O)c1ccc(-c2ccc(-c3ccc(/C(N)=N/O)cn3)o2)nc1.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cn3)o2)nc1.[C-]#[N+]c1ccc(Cl)nc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cn3)o2)nc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cn3)o2)nc1.
What is the InChIKey of acetic acid;[(Z)-[[6-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]-2-pyridinyl]furan-2-yl]-3-pyridinyl]-aminomethylidene]amino] acetate;bis(6-[5-(5-carbamimidoyl-2-pyridinyl)furan-2-yl]pyridine-3-carboximidamide);2-chloro-5-isocyanopyridine;N'-hydroxy-6-[5-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;6-[5-(5-isocyano-2-pyridinyl)furan-2-yl]pyridine-3-carbonitrile;tributyl-(5-tributylstannylfuran-2-yl)stannane;hydrochloride?
The InChIKey is MCUXNYDZQMZWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O5.C16H14N6O3.2C16H14N6O.C16H8N4O.C6H3ClN2.C4H2O.6C4H9.C2H4O2.ClH.2Sn/c1-11(27)30-25-19(21)13-3-5-15(23-9-13)17-7-8-18(29-17)16-6-4-14(10-24-16)20(22)26-31-12(2)28;17-15(21-23)9-1-3-11(19-7-9)13-5-6-14(25-13)12-4-2-10(8-20-12)16(18)22-24;2*17-15(18)9-1-3-11(21-7-9)13-5-6-14(23-13)12-4-2-10(8-22-12)16(19)20;1-18-12-3-5-14(20-10-12)16-7-6-15(21-16)13-4-2-11(8-17)9-19-13;1-8-5-2-3-6(7)9-4-5;1-2-4-5-3-1;6*1-3-4-2;1-2(3)4;;;/h3-10H,1-2H3,(H2,21,25)(H2,22,26);1-8,23-24H,(H2,17,21)(H2,18,22);2*1-8H,(H3,17,18)(H3,19,20);2-7,9-10H;2-4H;1-2H;6*1,3-4H2,2H3;1H3,(H,3,4);1H;;.
What are the key properties of acetic acid;[(Z)-[[6-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]-2-pyridinyl]furan-2-yl]-3-pyridinyl]-aminomethylidene]amino] acetate;bis(6-[5-(5-carbamimidoyl-2-pyridinyl)furan-2-yl]pyridine-3-carboximidamide);2-chloro-5-isocyanopyridine;N'-hydroxy-6-[5-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;6-[5-(5-isocyano-2-pyridinyl)furan-2-yl]pyridine-3-carbonitrile;tributyl-(5-tributylstannylfuran-2-yl)stannane;hydrochloride?
acetic acid;[(Z)-[[6-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]-2-pyridinyl]furan-2-yl]-3-pyridinyl]-aminomethylidene]amino] acetate;bis(6-[5-(5-carbamimidoyl-2-pyridinyl)furan-2-yl]pyridine-3-carboximidamide);2-chloro-5-isocyanopyridine;N'-hydroxy-6-[5-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;6-[5-(5-isocyano-2-pyridinyl)furan-2-yl]pyridine-3-carbonitrile;tributyl-(5-tributylstannylfuran-2-yl)stannane;hydrochloride has a molecular weight of 2526.90 g/mol, XLogP of 23.32, 40 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(Z)-[[6-[5-[5-[(Z)-N'-acetyloxycarbamimidoyl]-2-pyridinyl]furan-2-yl]-3-pyridinyl]-aminomethylidene]amino] acetate;bis(6-[5-(5-carbamimidoyl-2-pyridinyl)furan-2-yl]pyridine-3-carboximidamide);2-chloro-5-isocyanopyridine;N'-hydroxy-6-[5-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;6-[5-(5-isocyano-2-pyridinyl)furan-2-yl]pyridine-3-carbonitrile;tributyl-(5-tributylstannylfuran-2-yl)stannane;hydrochloride is sourced from PubChem (CID 172986684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).