potassium 7-(diaminomethylideneamino)heptyl-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenoxy]propylamino]azanide

C21H36KN7O — CID 145198515

IUPACpotassium 7-(diaminomethylideneamino)heptyl-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenoxy]propylamino]azanide
SMILESNC(N)=NCCCCCCC[N-]NCCCOc1ccc(C2=NCCCN2)cc1.[K+]
InChIInChI=1S/C21H36N7O.K/c22-21(23)26-12-4-2-1-3-5-15-27-28-16-7-17-29-19-10-8-18(9-11-19)20-24-13-6-14-25-20;/h8-11,28H,1-7,12-17H2,(H,24,25)(H4,22,23,26);/q-1;+1
InChIKeyUEGNMEDDBBRSIB-UHFFFAOYSA-N
MW441.67 g/mol
LogP-0.70
Rot. Bonds15

About potassium 7-(diaminomethylideneamino)heptyl-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenoxy]propylamino]azanide

potassium 7-(diaminomethylideneamino)heptyl-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenoxy]propylamino]azanide (PubChem CID 145198515) has the molecular formula C21H36KN7O and a molecular weight of 441.67 g/mol. Its IUPAC name is potassium 7-(diaminomethylideneamino)heptyl-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenoxy]propylamino]azanide.

Molecular Properties

Compound Namepotassium 7-(diaminomethylideneamino)heptyl-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenoxy]propylamino]azanide
PubChem CID145198515
Molecular FormulaC21H36KN7O
Molecular Weight441.67 g/mol
Exact Mass441.26
IUPAC Namepotassium 7-(diaminomethylideneamino)heptyl-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenoxy]propylamino]azanide
SMILESNC(N)=NCCCCCCC[N-]NCCCOc1ccc(C2=NCCCN2)cc1.[K+]
InChIInChI=1S/C21H36N7O.K/c22-21(23)26-12-4-2-1-3-5-15-27-28-16-7-17-29-19-10-8-18(9-11-19)20-24-13-6-14-25-20;/h8-11,28H,1-7,12-17H2,(H,24,25)(H4,22,23,26);/q-1;+1
InChIKeyUEGNMEDDBBRSIB-UHFFFAOYSA-N
XLogP-0.70
TPSA124.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.67
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of potassium 7-(diaminomethylideneamino)heptyl-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenoxy]propylamino]azanide?
The IUPAC name of potassium 7-(diaminomethylideneamino)heptyl-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenoxy]propylamino]azanide (CID 145198515) is potassium 7-(diaminomethylideneamino)heptyl-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenoxy]propylamino]azanide.
What is the SMILES notation for potassium 7-(diaminomethylideneamino)heptyl-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenoxy]propylamino]azanide?
The canonical SMILES for potassium 7-(diaminomethylideneamino)heptyl-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenoxy]propylamino]azanide is NC(N)=NCCCCCCC[N-]NCCCOc1ccc(C2=NCCCN2)cc1.[K+].
What is the InChIKey of potassium 7-(diaminomethylideneamino)heptyl-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenoxy]propylamino]azanide?
The InChIKey is UEGNMEDDBBRSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N7O.K/c22-21(23)26-12-4-2-1-3-5-15-27-28-16-7-17-29-19-10-8-18(9-11-19)20-24-13-6-14-25-20;/h8-11,28H,1-7,12-17H2,(H,24,25)(H4,22,23,26);/q-1;+1.
What are the key properties of potassium 7-(diaminomethylideneamino)heptyl-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenoxy]propylamino]azanide?
potassium 7-(diaminomethylideneamino)heptyl-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenoxy]propylamino]azanide has a molecular weight of 441.67 g/mol, XLogP of -0.70, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 7-(diaminomethylideneamino)heptyl-[3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenoxy]propylamino]azanide is sourced from PubChem (CID 145198515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).