aminomethylidene-(2-formamido-4-methoxy-3H-indol-7-yl)-(methyliminomethyl)azanium;4-methylpiperidine;hydrate

C19H31N6O3+ — CID 161447119

IUPACaminomethylidene-(2-formamido-4-methoxy-3H-indol-7-yl)-(methyliminomethyl)azanium;4-methylpiperidine;hydrate
SMILESC/N=C/[N+](=C\N)c1ccc(OC)c2c1N=C(NC=O)C2.CC1CCNCC1.O
InChIInChI=1S/C13H15N5O2.C6H13N.H2O/c1-15-7-18(6-14)10-3-4-11(20-2)9-5-12(16-8-19)17-13(9)10;1-6-2-4-7-5-3-6;/h3-4,6-8,14H,5H2,1-2H3,(H,16,17,19);6-7H,2-5H2,1H3;1H2/p+1/b15-7+;;
InChIKeyQPIQOUOBVICOBD-YVCISUPJSA-O
MW391.50 g/mol
LogP0.50
Rot. Bonds4

About aminomethylidene-(2-formamido-4-methoxy-3H-indol-7-yl)-(methyliminomethyl)azanium;4-methylpiperidine;hydrate

aminomethylidene-(2-formamido-4-methoxy-3H-indol-7-yl)-(methyliminomethyl)azanium;4-methylpiperidine;hydrate (PubChem CID 161447119) has the molecular formula C19H31N6O3+ and a molecular weight of 391.50 g/mol. Its IUPAC name is aminomethylidene-(2-formamido-4-methoxy-3H-indol-7-yl)-(methyliminomethyl)azanium;4-methylpiperidine;hydrate.

Molecular Properties

Compound Nameaminomethylidene-(2-formamido-4-methoxy-3H-indol-7-yl)-(methyliminomethyl)azanium;4-methylpiperidine;hydrate
PubChem CID161447119
Molecular FormulaC19H31N6O3+
Molecular Weight391.50 g/mol
Exact Mass391.25
IUPAC Nameaminomethylidene-(2-formamido-4-methoxy-3H-indol-7-yl)-(methyliminomethyl)azanium;4-methylpiperidine;hydrate
SMILESC/N=C/[N+](=C\N)c1ccc(OC)c2c1N=C(NC=O)C2.CC1CCNCC1.O
InChIInChI=1S/C13H15N5O2.C6H13N.H2O/c1-15-7-18(6-14)10-3-4-11(20-2)9-5-12(16-8-19)17-13(9)10;1-6-2-4-7-5-3-6;/h3-4,6-8,14H,5H2,1-2H3,(H,16,17,19);6-7H,2-5H2,1H3;1H2/p+1/b15-7+;;
InChIKeyQPIQOUOBVICOBD-YVCISUPJSA-O
XLogP0.50
TPSA135.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aminomethylidene-(2-formamido-4-methoxy-3H-indol-7-yl)-(methyliminomethyl)azanium;4-methylpiperidine;hydrate?
The IUPAC name of aminomethylidene-(2-formamido-4-methoxy-3H-indol-7-yl)-(methyliminomethyl)azanium;4-methylpiperidine;hydrate (CID 161447119) is aminomethylidene-(2-formamido-4-methoxy-3H-indol-7-yl)-(methyliminomethyl)azanium;4-methylpiperidine;hydrate.
What is the SMILES notation for aminomethylidene-(2-formamido-4-methoxy-3H-indol-7-yl)-(methyliminomethyl)azanium;4-methylpiperidine;hydrate?
The canonical SMILES for aminomethylidene-(2-formamido-4-methoxy-3H-indol-7-yl)-(methyliminomethyl)azanium;4-methylpiperidine;hydrate is C/N=C/[N+](=C\N)c1ccc(OC)c2c1N=C(NC=O)C2.CC1CCNCC1.O.
What is the InChIKey of aminomethylidene-(2-formamido-4-methoxy-3H-indol-7-yl)-(methyliminomethyl)azanium;4-methylpiperidine;hydrate?
The InChIKey is QPIQOUOBVICOBD-YVCISUPJSA-O. The full InChI is InChI=1S/C13H15N5O2.C6H13N.H2O/c1-15-7-18(6-14)10-3-4-11(20-2)9-5-12(16-8-19)17-13(9)10;1-6-2-4-7-5-3-6;/h3-4,6-8,14H,5H2,1-2H3,(H,16,17,19);6-7H,2-5H2,1H3;1H2/p+1/b15-7+;;.
What are the key properties of aminomethylidene-(2-formamido-4-methoxy-3H-indol-7-yl)-(methyliminomethyl)azanium;4-methylpiperidine;hydrate?
aminomethylidene-(2-formamido-4-methoxy-3H-indol-7-yl)-(methyliminomethyl)azanium;4-methylpiperidine;hydrate has a molecular weight of 391.50 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethylidene-(2-formamido-4-methoxy-3H-indol-7-yl)-(methyliminomethyl)azanium;4-methylpiperidine;hydrate is sourced from PubChem (CID 161447119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).