2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)

C20H34ClN5O14 — CID 23553917

IUPAC2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
SMILESNC(N)=N/C(N)=N/c1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H10ClN5.2C6H12O7/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h1-4H,(H6,10,11,12,13,14);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1
InChIKeyQIQIRGIBDRMSAP-UUPCJSQJSA-N
MW603.97 g/mol
LogP-6.43
Rot. Bonds11

About 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)

2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) (PubChem CID 23553917) has the molecular formula C20H34ClN5O14 and a molecular weight of 603.97 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid).

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
PubChem CID23553917
Molecular FormulaC20H34ClN5O14
Molecular Weight603.97 g/mol
Exact Mass603.18
IUPAC Name2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
SMILESNC(N)=N/C(N)=N/c1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H10ClN5.2C6H12O7/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h1-4H,(H6,10,11,12,13,14);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1
InChIKeyQIQIRGIBDRMSAP-UUPCJSQJSA-N
XLogP-6.43
TPSA379.68 Ų
H-Bond Donors15
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.97
LogP ≤ 5-6.43
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
The IUPAC name of 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) (CID 23553917) is 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid).
What is the SMILES notation for 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
The canonical SMILES for 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) is NC(N)=N/C(N)=N/c1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
The InChIKey is QIQIRGIBDRMSAP-UUPCJSQJSA-N. The full InChI is InChI=1S/C8H10ClN5.2C6H12O7/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h1-4H,(H6,10,11,12,13,14);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1.
What are the key properties of 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) has a molecular weight of 603.97 g/mol, XLogP of -6.43, 11 rotatable bonds, 15 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(diaminomethylidene)guanidine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) is sourced from PubChem (CID 23553917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).