2-[(1R,2R,4S,5S)-2,4-bis[2,4-bis(diaminomethylideneamino)phenoxy]-5-(diaminomethylideneamino)cyclohexyl]guanidine

C24H38N18O2 — CID 11628682

IUPAC2-[(1R,2R,4S,5S)-2,4-bis[2,4-bis(diaminomethylideneamino)phenoxy]-5-(diaminomethylideneamino)cyclohexyl]guanidine
SMILESNC(N)=Nc1ccc(O[C@H]2C[C@@H](Oc3ccc(N=C(N)N)cc3N=C(N)N)[C@H](N=C(N)N)C[C@@H]2N=C(N)N)c(N=C(N)N)c1
InChIInChI=1S/C24H38N18O2/c25-19(26)37-9-1-3-15(11(5-9)39-21(29)30)43-17-8-18(14(42-24(35)36)7-13(17)41-23(33)34)44-16-4-2-10(38-20(27)28)6-12(16)40-22(31)32/h1-6,13-14,17-18H,7-8H2,(H4,25,26,37)(H4,27,28,38)(H4,29,30,39)(H4,31,32,40)(H4,33,34,41)(H4,35,36,42)/t13-,14+,17-,18+
InChIKeySWPCXTNDGTURLE-MHGIMSBQSA-N
MW610.69 g/mol
LogP-3.42
Rot. Bonds10

About 2-[(1R,2R,4S,5S)-2,4-bis[2,4-bis(diaminomethylideneamino)phenoxy]-5-(diaminomethylideneamino)cyclohexyl]guanidine

2-[(1R,2R,4S,5S)-2,4-bis[2,4-bis(diaminomethylideneamino)phenoxy]-5-(diaminomethylideneamino)cyclohexyl]guanidine (PubChem CID 11628682) has the molecular formula C24H38N18O2 and a molecular weight of 610.69 g/mol. Its IUPAC name is 2-[(1R,2R,4S,5S)-2,4-bis[2,4-bis(diaminomethylideneamino)phenoxy]-5-(diaminomethylideneamino)cyclohexyl]guanidine.

Molecular Properties

Compound Name2-[(1R,2R,4S,5S)-2,4-bis[2,4-bis(diaminomethylideneamino)phenoxy]-5-(diaminomethylideneamino)cyclohexyl]guanidine
PubChem CID11628682
Molecular FormulaC24H38N18O2
Molecular Weight610.69 g/mol
Exact Mass610.34
IUPAC Name2-[(1R,2R,4S,5S)-2,4-bis[2,4-bis(diaminomethylideneamino)phenoxy]-5-(diaminomethylideneamino)cyclohexyl]guanidine
SMILESNC(N)=Nc1ccc(O[C@H]2C[C@@H](Oc3ccc(N=C(N)N)cc3N=C(N)N)[C@H](N=C(N)N)C[C@@H]2N=C(N)N)c(N=C(N)N)c1
InChIInChI=1S/C24H38N18O2/c25-19(26)37-9-1-3-15(11(5-9)39-21(29)30)43-17-8-18(14(42-24(35)36)7-13(17)41-23(33)34)44-16-4-2-10(38-20(27)28)6-12(16)40-22(31)32/h1-6,13-14,17-18H,7-8H2,(H4,25,26,37)(H4,27,28,38)(H4,29,30,39)(H4,31,32,40)(H4,33,34,41)(H4,35,36,42)/t13-,14+,17-,18+
InChIKeySWPCXTNDGTURLE-MHGIMSBQSA-N
XLogP-3.42
TPSA404.86 Ų
H-Bond Donors12
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.69
LogP ≤ 5-3.42
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R,4S,5S)-2,4-bis[2,4-bis(diaminomethylideneamino)phenoxy]-5-(diaminomethylideneamino)cyclohexyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S,5S)-2,4-bis[2,4-bis(diaminomethylideneamino)phenoxy]-5-(diaminomethylideneamino)cyclohexyl]guanidine?
The IUPAC name of 2-[(1R,2R,4S,5S)-2,4-bis[2,4-bis(diaminomethylideneamino)phenoxy]-5-(diaminomethylideneamino)cyclohexyl]guanidine (CID 11628682) is 2-[(1R,2R,4S,5S)-2,4-bis[2,4-bis(diaminomethylideneamino)phenoxy]-5-(diaminomethylideneamino)cyclohexyl]guanidine.
What is the SMILES notation for 2-[(1R,2R,4S,5S)-2,4-bis[2,4-bis(diaminomethylideneamino)phenoxy]-5-(diaminomethylideneamino)cyclohexyl]guanidine?
The canonical SMILES for 2-[(1R,2R,4S,5S)-2,4-bis[2,4-bis(diaminomethylideneamino)phenoxy]-5-(diaminomethylideneamino)cyclohexyl]guanidine is NC(N)=Nc1ccc(O[C@H]2C[C@@H](Oc3ccc(N=C(N)N)cc3N=C(N)N)[C@H](N=C(N)N)C[C@@H]2N=C(N)N)c(N=C(N)N)c1.
What is the InChIKey of 2-[(1R,2R,4S,5S)-2,4-bis[2,4-bis(diaminomethylideneamino)phenoxy]-5-(diaminomethylideneamino)cyclohexyl]guanidine?
The InChIKey is SWPCXTNDGTURLE-MHGIMSBQSA-N. The full InChI is InChI=1S/C24H38N18O2/c25-19(26)37-9-1-3-15(11(5-9)39-21(29)30)43-17-8-18(14(42-24(35)36)7-13(17)41-23(33)34)44-16-4-2-10(38-20(27)28)6-12(16)40-22(31)32/h1-6,13-14,17-18H,7-8H2,(H4,25,26,37)(H4,27,28,38)(H4,29,30,39)(H4,31,32,40)(H4,33,34,41)(H4,35,36,42)/t13-,14+,17-,18+.
What are the key properties of 2-[(1R,2R,4S,5S)-2,4-bis[2,4-bis(diaminomethylideneamino)phenoxy]-5-(diaminomethylideneamino)cyclohexyl]guanidine?
2-[(1R,2R,4S,5S)-2,4-bis[2,4-bis(diaminomethylideneamino)phenoxy]-5-(diaminomethylideneamino)cyclohexyl]guanidine has a molecular weight of 610.69 g/mol, XLogP of -3.42, 10 rotatable bonds, 12 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4S,5S)-2,4-bis[2,4-bis(diaminomethylideneamino)phenoxy]-5-(diaminomethylideneamino)cyclohexyl]guanidine is sourced from PubChem (CID 11628682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).