(1E)-2-[6-[[amino-[(E)-[amino-(4-butylsulfonylanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-butylsulfonylanilino)methylidene]guanidine

C30H48N10O4S2 — CID 90668718

IUPAC(1E)-2-[6-[[amino-[(E)-[amino-(4-butylsulfonylanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-butylsulfonylanilino)methylidene]guanidine
SMILESCCCCS(=O)(=O)c1ccc(N/C(N)=N/C(N)=N/CCCCCC/N=C(N)/N=C(\N)Nc2ccc(S(=O)(=O)CCCC)cc2)cc1
InChIInChI=1S/C30H48N10O4S2/c1-3-5-21-45(41,42)25-15-11-23(12-16-25)37-29(33)39-27(31)35-19-9-7-8-10-20-36-28(32)40-30(34)38-24-13-17-26(18-14-24)46(43,44)22-6-4-2/h11-18H,3-10,19-22H2,1-2H3,(H5,31,33,35,37,39)(H5,32,34,36,38,40)
InChIKeyWAPLWTZXTUZHLR-UHFFFAOYSA-N
MW676.91 g/mol
LogP3.18
Rot. Bonds17

About (1E)-2-[6-[[amino-[(E)-[amino-(4-butylsulfonylanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-butylsulfonylanilino)methylidene]guanidine

(1E)-2-[6-[[amino-[(E)-[amino-(4-butylsulfonylanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-butylsulfonylanilino)methylidene]guanidine (PubChem CID 90668718) has the molecular formula C30H48N10O4S2 and a molecular weight of 676.91 g/mol. Its IUPAC name is (1E)-2-[6-[[amino-[(E)-[amino-(4-butylsulfonylanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-butylsulfonylanilino)methylidene]guanidine.

Molecular Properties

Compound Name(1E)-2-[6-[[amino-[(E)-[amino-(4-butylsulfonylanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-butylsulfonylanilino)methylidene]guanidine
PubChem CID90668718
Molecular FormulaC30H48N10O4S2
Molecular Weight676.91 g/mol
Exact Mass676.33
IUPAC Name(1E)-2-[6-[[amino-[(E)-[amino-(4-butylsulfonylanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-butylsulfonylanilino)methylidene]guanidine
SMILESCCCCS(=O)(=O)c1ccc(N/C(N)=N/C(N)=N/CCCCCC/N=C(N)/N=C(\N)Nc2ccc(S(=O)(=O)CCCC)cc2)cc1
InChIInChI=1S/C30H48N10O4S2/c1-3-5-21-45(41,42)25-15-11-23(12-16-25)37-29(33)39-27(31)35-19-9-7-8-10-20-36-28(32)40-30(34)38-24-13-17-26(18-14-24)46(43,44)22-6-4-2/h11-18H,3-10,19-22H2,1-2H3,(H5,31,33,35,37,39)(H5,32,34,36,38,40)
InChIKeyWAPLWTZXTUZHLR-UHFFFAOYSA-N
XLogP3.18
TPSA245.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.91
LogP ≤ 53.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-[6-[[amino-[(E)-[amino-(4-butylsulfonylanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-butylsulfonylanilino)methylidene]guanidine?
The IUPAC name of (1E)-2-[6-[[amino-[(E)-[amino-(4-butylsulfonylanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-butylsulfonylanilino)methylidene]guanidine (CID 90668718) is (1E)-2-[6-[[amino-[(E)-[amino-(4-butylsulfonylanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-butylsulfonylanilino)methylidene]guanidine.
What is the SMILES notation for (1E)-2-[6-[[amino-[(E)-[amino-(4-butylsulfonylanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-butylsulfonylanilino)methylidene]guanidine?
The canonical SMILES for (1E)-2-[6-[[amino-[(E)-[amino-(4-butylsulfonylanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-butylsulfonylanilino)methylidene]guanidine is CCCCS(=O)(=O)c1ccc(N/C(N)=N/C(N)=N/CCCCCC/N=C(N)/N=C(\N)Nc2ccc(S(=O)(=O)CCCC)cc2)cc1.
What is the InChIKey of (1E)-2-[6-[[amino-[(E)-[amino-(4-butylsulfonylanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-butylsulfonylanilino)methylidene]guanidine?
The InChIKey is WAPLWTZXTUZHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N10O4S2/c1-3-5-21-45(41,42)25-15-11-23(12-16-25)37-29(33)39-27(31)35-19-9-7-8-10-20-36-28(32)40-30(34)38-24-13-17-26(18-14-24)46(43,44)22-6-4-2/h11-18H,3-10,19-22H2,1-2H3,(H5,31,33,35,37,39)(H5,32,34,36,38,40).
What are the key properties of (1E)-2-[6-[[amino-[(E)-[amino-(4-butylsulfonylanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-butylsulfonylanilino)methylidene]guanidine?
(1E)-2-[6-[[amino-[(E)-[amino-(4-butylsulfonylanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-butylsulfonylanilino)methylidene]guanidine has a molecular weight of 676.91 g/mol, XLogP of 3.18, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[6-[[amino-[(E)-[amino-(4-butylsulfonylanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-butylsulfonylanilino)methylidene]guanidine is sourced from PubChem (CID 90668718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).