[2-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-3-azaniumylideneprop-1-enyl]-[2-(oxan-2-yloxy)ethenyl]azanium

C25H31N7O2+2 — CID 163739377

IUPAC[2-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-3-azaniumylideneprop-1-enyl]-[2-(oxan-2-yloxy)ethenyl]azanium
SMILESNc1ccc(C(C=[NH2+])=C[NH2+]C=COC2CCCCO2)nc1N(N)Cc1ccc2ncccc2c1
InChIInChI=1S/C25H29N7O2/c26-15-20(16-29-11-13-34-24-5-1-2-12-33-24)23-9-7-21(27)25(31-23)32(28)17-18-6-8-22-19(14-18)4-3-10-30-22/h3-4,6-11,13-16,24,26,29H,1-2,5,12,17,27-28H2/p+2
InChIKeyLGKZVYSXMGQHIY-UHFFFAOYSA-P
MW461.57 g/mol
LogP0.84
Rot. Bonds9

About [2-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-3-azaniumylideneprop-1-enyl]-[2-(oxan-2-yloxy)ethenyl]azanium

[2-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-3-azaniumylideneprop-1-enyl]-[2-(oxan-2-yloxy)ethenyl]azanium (PubChem CID 163739377) has the molecular formula C25H31N7O2+2 and a molecular weight of 461.57 g/mol. Its IUPAC name is [2-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-3-azaniumylideneprop-1-enyl]-[2-(oxan-2-yloxy)ethenyl]azanium.

Molecular Properties

Compound Name[2-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-3-azaniumylideneprop-1-enyl]-[2-(oxan-2-yloxy)ethenyl]azanium
PubChem CID163739377
Molecular FormulaC25H31N7O2+2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name[2-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-3-azaniumylideneprop-1-enyl]-[2-(oxan-2-yloxy)ethenyl]azanium
SMILESNc1ccc(C(C=[NH2+])=C[NH2+]C=COC2CCCCO2)nc1N(N)Cc1ccc2ncccc2c1
InChIInChI=1S/C25H29N7O2/c26-15-20(16-29-11-13-34-24-5-1-2-12-33-24)23-9-7-21(27)25(31-23)32(28)17-18-6-8-22-19(14-18)4-3-10-30-22/h3-4,6-11,13-16,24,26,29H,1-2,5,12,17,27-28H2/p+2
InChIKeyLGKZVYSXMGQHIY-UHFFFAOYSA-P
XLogP0.84
TPSA141.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-N-(oxan-4-yl)benzamide
CID 139324782
2-[amino(quinolin-6-ylmethyl)amino]-6-pyrazol-1-ylpyridin-3-amine
CID 139321591
6-(1,3-dioxolan-2-ylmethyl)quinoline
CID 165178213
2-[cyclopentyl(quinolin-6-ylmethyl)amino]ethanol
CID 62015236
2-[amino(quinolin-6-ylmethyl)amino]-6-[3-(methylsulfanylamino)phenyl]pyridin-3-amine
CID 155149925
3-[(E)-3-(oxan-2-yloxy)prop-1-enyl]quinoline
CID 11346235
2-chloro-N-methyl-N-(quinolin-6-ylmethyl)cyclohexan-1-amine
CID 102637488
N-(2-bromoethyl)-N-(quinolin-6-ylmethyl)cyclopropanamine
CID 80669109
N-(3-bromopropyl)-N-(quinolin-6-ylmethyl)cyclobutanamine
CID 102860359
N'-(quinolin-6-ylmethyl)azetidine-1-carboximidamide
CID 122095761
4-[[methyl(quinolin-6-ylmethyl)amino]methyl]aniline
CID 43458332
N-methyl-N-(quinolin-6-ylmethyl)piperidin-4-amine
CID 43607729

Frequently Asked Questions

What is the IUPAC name of [2-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-3-azaniumylideneprop-1-enyl]-[2-(oxan-2-yloxy)ethenyl]azanium?
The IUPAC name of [2-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-3-azaniumylideneprop-1-enyl]-[2-(oxan-2-yloxy)ethenyl]azanium (CID 163739377) is [2-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-3-azaniumylideneprop-1-enyl]-[2-(oxan-2-yloxy)ethenyl]azanium.
What is the SMILES notation for [2-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-3-azaniumylideneprop-1-enyl]-[2-(oxan-2-yloxy)ethenyl]azanium?
The canonical SMILES for [2-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-3-azaniumylideneprop-1-enyl]-[2-(oxan-2-yloxy)ethenyl]azanium is Nc1ccc(C(C=[NH2+])=C[NH2+]C=COC2CCCCO2)nc1N(N)Cc1ccc2ncccc2c1.
What is the InChIKey of [2-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-3-azaniumylideneprop-1-enyl]-[2-(oxan-2-yloxy)ethenyl]azanium?
The InChIKey is LGKZVYSXMGQHIY-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H29N7O2/c26-15-20(16-29-11-13-34-24-5-1-2-12-33-24)23-9-7-21(27)25(31-23)32(28)17-18-6-8-22-19(14-18)4-3-10-30-22/h3-4,6-11,13-16,24,26,29H,1-2,5,12,17,27-28H2/p+2.
What are the key properties of [2-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-3-azaniumylideneprop-1-enyl]-[2-(oxan-2-yloxy)ethenyl]azanium?
[2-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-3-azaniumylideneprop-1-enyl]-[2-(oxan-2-yloxy)ethenyl]azanium has a molecular weight of 461.57 g/mol, XLogP of 0.84, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-amino-6-[amino(quinolin-6-ylmethyl)amino]-2-pyridinyl]-3-azaniumylideneprop-1-enyl]-[2-(oxan-2-yloxy)ethenyl]azanium is sourced from PubChem (CID 163739377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).