2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,2-bis(hydroxymethyl)propane-1,3-diol;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)

C39H66Cl2N10O18 — CID 173219434

IUPAC2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,2-bis(hydroxymethyl)propane-1,3-diol;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
SMILESNC(=N/C(N)=N/CCCCCC/N=C(\N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(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.OCC(CO)(CO)CO
InChIInChI=1S/C22H30Cl2N10.2C6H12O7.C5H12O4/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13;6-1-5(2-7,3-8)4-9/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13);6-9H,1-4H2/t;2*2-,3-,4+,5-;/m.11./s1
InChIKeyFQNFSVWABRNFQA-MUANXTJRSA-N
MW1033.91 g/mol
LogP-5.71
Rot. Bonds23

About 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,2-bis(hydroxymethyl)propane-1,3-diol;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)

2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,2-bis(hydroxymethyl)propane-1,3-diol;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) (PubChem CID 173219434) has the molecular formula C39H66Cl2N10O18 and a molecular weight of 1033.91 g/mol. Its IUPAC name is 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,2-bis(hydroxymethyl)propane-1,3-diol;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid).

Molecular Properties

Compound Name2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,2-bis(hydroxymethyl)propane-1,3-diol;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
PubChem CID173219434
Molecular FormulaC39H66Cl2N10O18
Molecular Weight1033.91 g/mol
Exact Mass1032.39
IUPAC Name2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,2-bis(hydroxymethyl)propane-1,3-diol;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
SMILESNC(=N/C(N)=N/CCCCCC/N=C(\N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(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.OCC(CO)(CO)CO
InChIInChI=1S/C22H30Cl2N10.2C6H12O7.C5H12O4/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13;6-1-5(2-7,3-8)4-9/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13);6-9H,1-4H2/t;2*2-,3-,4+,5-;/m.11./s1
InChIKeyFQNFSVWABRNFQA-MUANXTJRSA-N
XLogP-5.71
TPSA535.40 Ų
H-Bond Donors22
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.91
LogP ≤ 5-5.71
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,2-bis(hydroxymethyl)propane-1,3-diol;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,2-bis(hydroxymethyl)propane-1,3-diol;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
The IUPAC name of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,2-bis(hydroxymethyl)propane-1,3-diol;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) (CID 173219434) is 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,2-bis(hydroxymethyl)propane-1,3-diol;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid).
What is the SMILES notation for 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,2-bis(hydroxymethyl)propane-1,3-diol;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
The canonical SMILES for 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,2-bis(hydroxymethyl)propane-1,3-diol;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) is NC(=N/C(N)=N/CCCCCC/N=C(\N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(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.OCC(CO)(CO)CO.
What is the InChIKey of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,2-bis(hydroxymethyl)propane-1,3-diol;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
The InChIKey is FQNFSVWABRNFQA-MUANXTJRSA-N. The full InChI is InChI=1S/C22H30Cl2N10.2C6H12O7.C5H12O4/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13;6-1-5(2-7,3-8)4-9/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13);6-9H,1-4H2/t;2*2-,3-,4+,5-;/m.11./s1.
What are the key properties of 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,2-bis(hydroxymethyl)propane-1,3-diol;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,2-bis(hydroxymethyl)propane-1,3-diol;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) has a molecular weight of 1033.91 g/mol, XLogP of -5.71, 23 rotatable bonds, 22 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,2-bis(hydroxymethyl)propane-1,3-diol;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) is sourced from PubChem (CID 173219434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).