(2,4-dichloro-N-[N-(diaminomethylidene)carbamimidoyl]anilino) 2,3,4,5,6-pentahydroxyhexanoate

C14H19Cl2N5O7 — CID 141120225

IUPAC(2,4-dichloro-N-[N-(diaminomethylidene)carbamimidoyl]anilino) 2,3,4,5,6-pentahydroxyhexanoate
SMILES[H]/N=C(\N=C(N)N)N(OC(=O)C(O)C(O)C(O)C(O)CO)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2N5O7/c15-5-1-2-7(6(16)3-5)21(14(19)20-13(17)18)28-12(27)11(26)10(25)9(24)8(23)4-22/h1-3,8-11,22-26H,4H2,(H5,17,18,19,20)
InChIKeyNUDQQYHPULOONN-UHFFFAOYSA-N
MW440.24 g/mol
LogP-2.10
Rot. Bonds6

About (2,4-dichloro-N-[N-(diaminomethylidene)carbamimidoyl]anilino) 2,3,4,5,6-pentahydroxyhexanoate

(2,4-dichloro-N-[N-(diaminomethylidene)carbamimidoyl]anilino) 2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 141120225) has the molecular formula C14H19Cl2N5O7 and a molecular weight of 440.24 g/mol. Its IUPAC name is (2,4-dichloro-N-[N-(diaminomethylidene)carbamimidoyl]anilino) 2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Name(2,4-dichloro-N-[N-(diaminomethylidene)carbamimidoyl]anilino) 2,3,4,5,6-pentahydroxyhexanoate
PubChem CID141120225
Molecular FormulaC14H19Cl2N5O7
Molecular Weight440.24 g/mol
Exact Mass439.07
IUPAC Name(2,4-dichloro-N-[N-(diaminomethylidene)carbamimidoyl]anilino) 2,3,4,5,6-pentahydroxyhexanoate
SMILES[H]/N=C(\N=C(N)N)N(OC(=O)C(O)C(O)C(O)C(O)CO)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2N5O7/c15-5-1-2-7(6(16)3-5)21(14(19)20-13(17)18)28-12(27)11(26)10(25)9(24)8(23)4-22/h1-3,8-11,22-26H,4H2,(H5,17,18,19,20)
InChIKeyNUDQQYHPULOONN-UHFFFAOYSA-N
XLogP-2.10
TPSA218.94 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.24
LogP ≤ 5-2.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (2,4-dichloro-N-[N-(diaminomethylidene)carbamimidoyl]anilino) 2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of (2,4-dichloro-N-[N-(diaminomethylidene)carbamimidoyl]anilino) 2,3,4,5,6-pentahydroxyhexanoate (CID 141120225) is (2,4-dichloro-N-[N-(diaminomethylidene)carbamimidoyl]anilino) 2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for (2,4-dichloro-N-[N-(diaminomethylidene)carbamimidoyl]anilino) 2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for (2,4-dichloro-N-[N-(diaminomethylidene)carbamimidoyl]anilino) 2,3,4,5,6-pentahydroxyhexanoate is [H]/N=C(\N=C(N)N)N(OC(=O)C(O)C(O)C(O)C(O)CO)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichloro-N-[N-(diaminomethylidene)carbamimidoyl]anilino) 2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is NUDQQYHPULOONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N5O7/c15-5-1-2-7(6(16)3-5)21(14(19)20-13(17)18)28-12(27)11(26)10(25)9(24)8(23)4-22/h1-3,8-11,22-26H,4H2,(H5,17,18,19,20).
What are the key properties of (2,4-dichloro-N-[N-(diaminomethylidene)carbamimidoyl]anilino) 2,3,4,5,6-pentahydroxyhexanoate?
(2,4-dichloro-N-[N-(diaminomethylidene)carbamimidoyl]anilino) 2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 440.24 g/mol, XLogP of -2.10, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-N-[N-(diaminomethylidene)carbamimidoyl]anilino) 2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 141120225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).