1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea;2-methylbutane;propane

C22H48N16O — CID 145072167

IUPAC1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea;2-methylbutane;propane
SMILESCCC.CCC(C)C.CNCCCCCCNC(=O)Nc1nc(N)n(/C(N)=N/N=C(\N)n2nc(N)nc2N)n1
InChIInChI=1S/C14H28N16O.C5H12.C3H8/c1-20-6-4-2-3-5-7-21-14(31)24-13-23-10(17)30(28-13)12(19)26-25-11(18)29-9(16)22-8(15)27-29;1-4-5(2)3;1-3-2/h20H,2-7H2,1H3,(H2,18,25)(H2,19,26)(H4,15,16,22,27)(H4,17,21,23,24,28,31);5H,4H2,1-3H3;3H2,1-2H3
InChIKeyDUDKBHYVCFRBAP-UHFFFAOYSA-N
MW552.74 g/mol
LogP0.93
Rot. Bonds10

About 1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea;2-methylbutane;propane

1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea;2-methylbutane;propane (PubChem CID 145072167) has the molecular formula C22H48N16O and a molecular weight of 552.74 g/mol. Its IUPAC name is 1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea;2-methylbutane;propane.

Molecular Properties

Compound Name1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea;2-methylbutane;propane
PubChem CID145072167
Molecular FormulaC22H48N16O
Molecular Weight552.74 g/mol
Exact Mass552.42
IUPAC Name1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea;2-methylbutane;propane
SMILESCCC.CCC(C)C.CNCCCCCCNC(=O)Nc1nc(N)n(/C(N)=N/N=C(\N)n2nc(N)nc2N)n1
InChIInChI=1S/C14H28N16O.C5H12.C3H8/c1-20-6-4-2-3-5-7-21-14(31)24-13-23-10(17)30(28-13)12(19)26-25-11(18)29-9(16)22-8(15)27-29;1-4-5(2)3;1-3-2/h20H,2-7H2,1H3,(H2,18,25)(H2,19,26)(H4,15,16,22,27)(H4,17,21,23,24,28,31);5H,4H2,1-3H3;3H2,1-2H3
InChIKeyDUDKBHYVCFRBAP-UHFFFAOYSA-N
XLogP0.93
TPSA269.40 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 50.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea;2-methylbutane;propane 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 1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea;2-methylbutane;propane?
The IUPAC name of 1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea;2-methylbutane;propane (CID 145072167) is 1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea;2-methylbutane;propane.
What is the SMILES notation for 1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea;2-methylbutane;propane?
The canonical SMILES for 1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea;2-methylbutane;propane is CCC.CCC(C)C.CNCCCCCCNC(=O)Nc1nc(N)n(/C(N)=N/N=C(\N)n2nc(N)nc2N)n1.
What is the InChIKey of 1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea;2-methylbutane;propane?
The InChIKey is DUDKBHYVCFRBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N16O.C5H12.C3H8/c1-20-6-4-2-3-5-7-21-14(31)24-13-23-10(17)30(28-13)12(19)26-25-11(18)29-9(16)22-8(15)27-29;1-4-5(2)3;1-3-2/h20H,2-7H2,1H3,(H2,18,25)(H2,19,26)(H4,15,16,22,27)(H4,17,21,23,24,28,31);5H,4H2,1-3H3;3H2,1-2H3.
What are the key properties of 1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea;2-methylbutane;propane?
1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea;2-methylbutane;propane has a molecular weight of 552.74 g/mol, XLogP of 0.93, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea;2-methylbutane;propane is sourced from PubChem (CID 145072167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).