N-(diaminomethylidene)acetamide;ethane;3-hydroxybut-2-enimidamide;bis(1-methylindole)

C29H45N7O2 — CID 159956654

IUPACN-(diaminomethylidene)acetamide;ethane;3-hydroxybut-2-enimidamide;bis(1-methylindole)
SMILESCC.CC.CC(=O)N=C(N)N.Cn1ccc2ccccc21.Cn1ccc2ccccc21.[H]/N=C(\N)C=C(C)O
InChIInChI=1S/2C9H9N.C4H8N2O.C3H7N3O.2C2H6/c2*1-10-7-6-8-4-2-3-5-9(8)10;1-3(7)2-4(5)6;1-2(7)6-3(4)5;2*1-2/h2*2-7H,1H3;2,7H,1H3,(H3,5,6);1H3,(H4,4,5,6,7);2*1-2H3
InChIKeyMXGNHIWIRKJRCL-UHFFFAOYSA-N
MW523.73 g/mol
LogP5.60
Rot. Bonds1

About N-(diaminomethylidene)acetamide;ethane;3-hydroxybut-2-enimidamide;bis(1-methylindole)

N-(diaminomethylidene)acetamide;ethane;3-hydroxybut-2-enimidamide;bis(1-methylindole) (PubChem CID 159956654) has the molecular formula C29H45N7O2 and a molecular weight of 523.73 g/mol. Its IUPAC name is N-(diaminomethylidene)acetamide;ethane;3-hydroxybut-2-enimidamide;bis(1-methylindole).

Molecular Properties

Compound NameN-(diaminomethylidene)acetamide;ethane;3-hydroxybut-2-enimidamide;bis(1-methylindole)
PubChem CID159956654
Molecular FormulaC29H45N7O2
Molecular Weight523.73 g/mol
Exact Mass523.36
IUPAC NameN-(diaminomethylidene)acetamide;ethane;3-hydroxybut-2-enimidamide;bis(1-methylindole)
SMILESCC.CC.CC(=O)N=C(N)N.Cn1ccc2ccccc21.Cn1ccc2ccccc21.[H]/N=C(\N)C=C(C)O
InChIInChI=1S/2C9H9N.C4H8N2O.C3H7N3O.2C2H6/c2*1-10-7-6-8-4-2-3-5-9(8)10;1-3(7)2-4(5)6;1-2(7)6-3(4)5;2*1-2/h2*2-7H,1H3;2,7H,1H3,(H3,5,6);1H3,(H4,4,5,6,7);2*1-2H3
InChIKeyMXGNHIWIRKJRCL-UHFFFAOYSA-N
XLogP5.60
TPSA161.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.73
LogP ≤ 55.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 N-(diaminomethylidene)acetamide;ethane;3-hydroxybut-2-enimidamide;bis(1-methylindole)?
The IUPAC name of N-(diaminomethylidene)acetamide;ethane;3-hydroxybut-2-enimidamide;bis(1-methylindole) (CID 159956654) is N-(diaminomethylidene)acetamide;ethane;3-hydroxybut-2-enimidamide;bis(1-methylindole).
What is the SMILES notation for N-(diaminomethylidene)acetamide;ethane;3-hydroxybut-2-enimidamide;bis(1-methylindole)?
The canonical SMILES for N-(diaminomethylidene)acetamide;ethane;3-hydroxybut-2-enimidamide;bis(1-methylindole) is CC.CC.CC(=O)N=C(N)N.Cn1ccc2ccccc21.Cn1ccc2ccccc21.[H]/N=C(\N)C=C(C)O.
What is the InChIKey of N-(diaminomethylidene)acetamide;ethane;3-hydroxybut-2-enimidamide;bis(1-methylindole)?
The InChIKey is MXGNHIWIRKJRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9N.C4H8N2O.C3H7N3O.2C2H6/c2*1-10-7-6-8-4-2-3-5-9(8)10;1-3(7)2-4(5)6;1-2(7)6-3(4)5;2*1-2/h2*2-7H,1H3;2,7H,1H3,(H3,5,6);1H3,(H4,4,5,6,7);2*1-2H3.
What are the key properties of N-(diaminomethylidene)acetamide;ethane;3-hydroxybut-2-enimidamide;bis(1-methylindole)?
N-(diaminomethylidene)acetamide;ethane;3-hydroxybut-2-enimidamide;bis(1-methylindole) has a molecular weight of 523.73 g/mol, XLogP of 5.60, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)acetamide;ethane;3-hydroxybut-2-enimidamide;bis(1-methylindole) is sourced from PubChem (CID 159956654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).