1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-[6-[[4-(4-chloro-2,3,5,6-tetradeuterioanilino)-6-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3,5-triazin-2-yl]amino]hexyl]guanidine

C28H38Cl2N10O5 — CID 169436262

IUPAC1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-[6-[[4-(4-chloro-2,3,5,6-tetradeuterioanilino)-6-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3,5-triazin-2-yl]amino]hexyl]guanidine
SMILES[2H]c1c([2H])c(NC(N)=N/C(N)=N/CCCCCCNc2nc(Nc3c([2H])c([2H])c(Cl)c([2H])c3[2H])nc([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)n2)c([2H])c([2H])c1Cl
InChIInChI=1S/C28H38Cl2N10O5/c29-16-5-9-18(10-6-16)35-26(32)39-25(31)33-13-3-1-2-4-14-34-27-37-24(23(45)22(44)21(43)20(42)15-41)38-28(40-27)36-19-11-7-17(30)8-12-19/h5-12,20-23,41-45H,1-4,13-15H2,(H5,31,32,33,35,39)(H2,34,36,37,38,40)/t20-,21-,22+,23-/m1/s1/i5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyGMYILERTYGPRKU-OGJHQAOSSA-N
MW673.63 g/mol
LogP1.74
Rot. Bonds16

About 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-[6-[[4-(4-chloro-2,3,5,6-tetradeuterioanilino)-6-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3,5-triazin-2-yl]amino]hexyl]guanidine

1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-[6-[[4-(4-chloro-2,3,5,6-tetradeuterioanilino)-6-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3,5-triazin-2-yl]amino]hexyl]guanidine (PubChem CID 169436262) has the molecular formula C28H38Cl2N10O5 and a molecular weight of 673.63 g/mol. Its IUPAC name is 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-[6-[[4-(4-chloro-2,3,5,6-tetradeuterioanilino)-6-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3,5-triazin-2-yl]amino]hexyl]guanidine.

Molecular Properties

Compound Name1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-[6-[[4-(4-chloro-2,3,5,6-tetradeuterioanilino)-6-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3,5-triazin-2-yl]amino]hexyl]guanidine
PubChem CID169436262
Molecular FormulaC28H38Cl2N10O5
Molecular Weight673.63 g/mol
Exact Mass672.29
IUPAC Name1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-[6-[[4-(4-chloro-2,3,5,6-tetradeuterioanilino)-6-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3,5-triazin-2-yl]amino]hexyl]guanidine
SMILES[2H]c1c([2H])c(NC(N)=N/C(N)=N/CCCCCCNc2nc(Nc3c([2H])c([2H])c(Cl)c([2H])c3[2H])nc([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)n2)c([2H])c([2H])c1Cl
InChIInChI=1S/C28H38Cl2N10O5/c29-16-5-9-18(10-6-16)35-26(32)39-25(31)33-13-3-1-2-4-14-34-27-37-24(23(45)22(44)21(43)20(42)15-41)38-28(40-27)36-19-11-7-17(30)8-12-19/h5-12,20-23,41-45H,1-4,13-15H2,(H5,31,32,33,35,39)(H2,34,36,37,38,40)/t20-,21-,22+,23-/m1/s1/i5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyGMYILERTYGPRKU-OGJHQAOSSA-N
XLogP1.74
TPSA252.67 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.63
LogP ≤ 51.74
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

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 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-[6-[[4-(4-chloro-2,3,5,6-tetradeuterioanilino)-6-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3,5-triazin-2-yl]amino]hexyl]guanidine with MolForge

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Related Compounds

2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;propane-1,2,3-triol
CID 131724430
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
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;azane;methyl hydrogen sulfate;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173248123
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine dichloride
CID 85066607
(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;2,3-dihydroxybutanedioic acid
CID 71487845
2-[6-[[amino-[[N'-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]carbamimidoyl]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
CID 125287601
1-[amino-(4-chloroanilino)methylidene]-2-(3-hydroxypropyl)guanidine
CID 70648810
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;formaldehyde;urea
CID 174805823
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;phosphoric acid
CID 70657598
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);dihydrochloride
CID 173305876
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;prop-1-ene
CID 70280608
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-hexylguanidine;hydrochloride
CID 45260161

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-[6-[[4-(4-chloro-2,3,5,6-tetradeuterioanilino)-6-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3,5-triazin-2-yl]amino]hexyl]guanidine?
The IUPAC name of 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-[6-[[4-(4-chloro-2,3,5,6-tetradeuterioanilino)-6-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3,5-triazin-2-yl]amino]hexyl]guanidine (CID 169436262) is 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-[6-[[4-(4-chloro-2,3,5,6-tetradeuterioanilino)-6-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3,5-triazin-2-yl]amino]hexyl]guanidine.
What is the SMILES notation for 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-[6-[[4-(4-chloro-2,3,5,6-tetradeuterioanilino)-6-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3,5-triazin-2-yl]amino]hexyl]guanidine?
The canonical SMILES for 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-[6-[[4-(4-chloro-2,3,5,6-tetradeuterioanilino)-6-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3,5-triazin-2-yl]amino]hexyl]guanidine is [2H]c1c([2H])c(NC(N)=N/C(N)=N/CCCCCCNc2nc(Nc3c([2H])c([2H])c(Cl)c([2H])c3[2H])nc([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)n2)c([2H])c([2H])c1Cl.
What is the InChIKey of 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-[6-[[4-(4-chloro-2,3,5,6-tetradeuterioanilino)-6-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3,5-triazin-2-yl]amino]hexyl]guanidine?
The InChIKey is GMYILERTYGPRKU-OGJHQAOSSA-N. The full InChI is InChI=1S/C28H38Cl2N10O5/c29-16-5-9-18(10-6-16)35-26(32)39-25(31)33-13-3-1-2-4-14-34-27-37-24(23(45)22(44)21(43)20(42)15-41)38-28(40-27)36-19-11-7-17(30)8-12-19/h5-12,20-23,41-45H,1-4,13-15H2,(H5,31,32,33,35,39)(H2,34,36,37,38,40)/t20-,21-,22+,23-/m1/s1/i5D,6D,7D,8D,9D,10D,11D,12D.
What are the key properties of 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-[6-[[4-(4-chloro-2,3,5,6-tetradeuterioanilino)-6-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3,5-triazin-2-yl]amino]hexyl]guanidine?
1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-[6-[[4-(4-chloro-2,3,5,6-tetradeuterioanilino)-6-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3,5-triazin-2-yl]amino]hexyl]guanidine has a molecular weight of 673.63 g/mol, XLogP of 1.74, 16 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(4-chloro-2,3,5,6-tetradeuterioanilino)methylidene]-2-[6-[[4-(4-chloro-2,3,5,6-tetradeuterioanilino)-6-[(1S,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-1,3,5-triazin-2-yl]amino]hexyl]guanidine is sourced from PubChem (CID 169436262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).