[2-[2-(diaminomethylideneamino)ethoxy]-6-[2-[2-(diaminomethylideneamino)ethoxy]-5-[[3-(pyridin-2-yldisulfanyl)propanoylamino]methyl]phenyl]phenyl]-[2-(diaminomethylideneamino)ethyl]oxidanium

C30H42N11O4S2+ — CID 143769383

IUPAC[2-[2-(diaminomethylideneamino)ethoxy]-6-[2-[2-(diaminomethylideneamino)ethoxy]-5-[[3-(pyridin-2-yldisulfanyl)propanoylamino]methyl]phenyl]phenyl]-[2-(diaminomethylideneamino)ethyl]oxidanium
SMILESNC(N)=NCCOc1ccc(CNC(=O)CCSSc2ccccn2)cc1-c1cccc(OCCN=C(N)N)c1[OH+]CCN=C(N)N
InChIInChI=1S/C30H41N11O4S2/c31-28(32)38-11-14-43-23-8-7-20(19-41-25(42)9-17-46-47-26-6-1-2-10-37-26)18-22(23)21-4-3-5-24(44-15-12-39-29(33)34)27(21)45-16-13-40-30(35)36/h1-8,10,18H,9,11-17,19H2,(H,41,42)(H4,31,32,38)(H4,33,34,39)(H4,35,36,40)/p+1
InChIKeyHSTSASRATAEUNF-UHFFFAOYSA-O
MW684.87 g/mol
LogP1.01
Rot. Bonds20

About [2-[2-(diaminomethylideneamino)ethoxy]-6-[2-[2-(diaminomethylideneamino)ethoxy]-5-[[3-(pyridin-2-yldisulfanyl)propanoylamino]methyl]phenyl]phenyl]-[2-(diaminomethylideneamino)ethyl]oxidanium

[2-[2-(diaminomethylideneamino)ethoxy]-6-[2-[2-(diaminomethylideneamino)ethoxy]-5-[[3-(pyridin-2-yldisulfanyl)propanoylamino]methyl]phenyl]phenyl]-[2-(diaminomethylideneamino)ethyl]oxidanium (PubChem CID 143769383) has the molecular formula C30H42N11O4S2+ and a molecular weight of 684.87 g/mol. Its IUPAC name is [2-[2-(diaminomethylideneamino)ethoxy]-6-[2-[2-(diaminomethylideneamino)ethoxy]-5-[[3-(pyridin-2-yldisulfanyl)propanoylamino]methyl]phenyl]phenyl]-[2-(diaminomethylideneamino)ethyl]oxidanium.

Molecular Properties

Compound Name[2-[2-(diaminomethylideneamino)ethoxy]-6-[2-[2-(diaminomethylideneamino)ethoxy]-5-[[3-(pyridin-2-yldisulfanyl)propanoylamino]methyl]phenyl]phenyl]-[2-(diaminomethylideneamino)ethyl]oxidanium
PubChem CID143769383
Molecular FormulaC30H42N11O4S2+
Molecular Weight684.87 g/mol
Exact Mass684.29
IUPAC Name[2-[2-(diaminomethylideneamino)ethoxy]-6-[2-[2-(diaminomethylideneamino)ethoxy]-5-[[3-(pyridin-2-yldisulfanyl)propanoylamino]methyl]phenyl]phenyl]-[2-(diaminomethylideneamino)ethyl]oxidanium
SMILESNC(N)=NCCOc1ccc(CNC(=O)CCSSc2ccccn2)cc1-c1cccc(OCCN=C(N)N)c1[OH+]CCN=C(N)N
InChIInChI=1S/C30H41N11O4S2/c31-28(32)38-11-14-43-23-8-7-20(19-41-25(42)9-17-46-47-26-6-1-2-10-37-26)18-22(23)21-4-3-5-24(44-15-12-39-29(33)34)27(21)45-16-13-40-30(35)36/h1-8,10,18H,9,11-17,19H2,(H,41,42)(H4,31,32,38)(H4,33,34,39)(H4,35,36,40)/p+1
InChIKeyHSTSASRATAEUNF-UHFFFAOYSA-O
XLogP1.01
TPSA266.45 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 51.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 [2-[2-(diaminomethylideneamino)ethoxy]-6-[2-[2-(diaminomethylideneamino)ethoxy]-5-[[3-(pyridin-2-yldisulfanyl)propanoylamino]methyl]phenyl]phenyl]-[2-(diaminomethylideneamino)ethyl]oxidanium?
The IUPAC name of [2-[2-(diaminomethylideneamino)ethoxy]-6-[2-[2-(diaminomethylideneamino)ethoxy]-5-[[3-(pyridin-2-yldisulfanyl)propanoylamino]methyl]phenyl]phenyl]-[2-(diaminomethylideneamino)ethyl]oxidanium (CID 143769383) is [2-[2-(diaminomethylideneamino)ethoxy]-6-[2-[2-(diaminomethylideneamino)ethoxy]-5-[[3-(pyridin-2-yldisulfanyl)propanoylamino]methyl]phenyl]phenyl]-[2-(diaminomethylideneamino)ethyl]oxidanium.
What is the SMILES notation for [2-[2-(diaminomethylideneamino)ethoxy]-6-[2-[2-(diaminomethylideneamino)ethoxy]-5-[[3-(pyridin-2-yldisulfanyl)propanoylamino]methyl]phenyl]phenyl]-[2-(diaminomethylideneamino)ethyl]oxidanium?
The canonical SMILES for [2-[2-(diaminomethylideneamino)ethoxy]-6-[2-[2-(diaminomethylideneamino)ethoxy]-5-[[3-(pyridin-2-yldisulfanyl)propanoylamino]methyl]phenyl]phenyl]-[2-(diaminomethylideneamino)ethyl]oxidanium is NC(N)=NCCOc1ccc(CNC(=O)CCSSc2ccccn2)cc1-c1cccc(OCCN=C(N)N)c1[OH+]CCN=C(N)N.
What is the InChIKey of [2-[2-(diaminomethylideneamino)ethoxy]-6-[2-[2-(diaminomethylideneamino)ethoxy]-5-[[3-(pyridin-2-yldisulfanyl)propanoylamino]methyl]phenyl]phenyl]-[2-(diaminomethylideneamino)ethyl]oxidanium?
The InChIKey is HSTSASRATAEUNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H41N11O4S2/c31-28(32)38-11-14-43-23-8-7-20(19-41-25(42)9-17-46-47-26-6-1-2-10-37-26)18-22(23)21-4-3-5-24(44-15-12-39-29(33)34)27(21)45-16-13-40-30(35)36/h1-8,10,18H,9,11-17,19H2,(H,41,42)(H4,31,32,38)(H4,33,34,39)(H4,35,36,40)/p+1.
What are the key properties of [2-[2-(diaminomethylideneamino)ethoxy]-6-[2-[2-(diaminomethylideneamino)ethoxy]-5-[[3-(pyridin-2-yldisulfanyl)propanoylamino]methyl]phenyl]phenyl]-[2-(diaminomethylideneamino)ethyl]oxidanium?
[2-[2-(diaminomethylideneamino)ethoxy]-6-[2-[2-(diaminomethylideneamino)ethoxy]-5-[[3-(pyridin-2-yldisulfanyl)propanoylamino]methyl]phenyl]phenyl]-[2-(diaminomethylideneamino)ethyl]oxidanium has a molecular weight of 684.87 g/mol, XLogP of 1.01, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(diaminomethylideneamino)ethoxy]-6-[2-[2-(diaminomethylideneamino)ethoxy]-5-[[3-(pyridin-2-yldisulfanyl)propanoylamino]methyl]phenyl]phenyl]-[2-(diaminomethylideneamino)ethyl]oxidanium is sourced from PubChem (CID 143769383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).