[[amino-[1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]methylidene]amino]methylideneazanium

C23H23ClN7O+ — CID 142311530

IUPAC[[amino-[1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]methylidene]amino]methylideneazanium
SMILESCc1nc2c(/C(N)=N/C=[NH2+])cc(N3CCOCC3)cc2n1-c1ccnc2c(Cl)cccc12
InChIInChI=1S/C23H22ClN7O/c1-14-29-22-17(23(26)28-13-25)11-15(30-7-9-32-10-8-30)12-20(22)31(14)19-5-6-27-21-16(19)3-2-4-18(21)24/h2-6,11-13H,7-10H2,1H3,(H3,25,26,28)/p+1
InChIKeyIVMLJJHIDXKADU-UHFFFAOYSA-O
MW448.94 g/mol
LogP1.86
Rot. Bonds4

About [[amino-[1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]methylidene]amino]methylideneazanium

[[amino-[1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]methylidene]amino]methylideneazanium (PubChem CID 142311530) has the molecular formula C23H23ClN7O+ and a molecular weight of 448.94 g/mol. Its IUPAC name is [[amino-[1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]methylidene]amino]methylideneazanium.

Molecular Properties

Compound Name[[amino-[1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]methylidene]amino]methylideneazanium
PubChem CID142311530
Molecular FormulaC23H23ClN7O+
Molecular Weight448.94 g/mol
Exact Mass448.16
IUPAC Name[[amino-[1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]methylidene]amino]methylideneazanium
SMILESCc1nc2c(/C(N)=N/C=[NH2+])cc(N3CCOCC3)cc2n1-c1ccnc2c(Cl)cccc12
InChIInChI=1S/C23H22ClN7O/c1-14-29-22-17(23(26)28-13-25)11-15(30-7-9-32-10-8-30)12-20(22)31(14)19-5-6-27-21-16(19)3-2-4-18(21)24/h2-6,11-13H,7-10H2,1H3,(H3,25,26,28)/p+1
InChIKeyIVMLJJHIDXKADU-UHFFFAOYSA-O
XLogP1.86
TPSA107.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.94
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [[amino-[1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]methylidene]amino]methylideneazanium?
The IUPAC name of [[amino-[1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]methylidene]amino]methylideneazanium (CID 142311530) is [[amino-[1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]methylidene]amino]methylideneazanium.
What is the SMILES notation for [[amino-[1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]methylidene]amino]methylideneazanium?
The canonical SMILES for [[amino-[1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]methylidene]amino]methylideneazanium is Cc1nc2c(/C(N)=N/C=[NH2+])cc(N3CCOCC3)cc2n1-c1ccnc2c(Cl)cccc12.
What is the InChIKey of [[amino-[1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]methylidene]amino]methylideneazanium?
The InChIKey is IVMLJJHIDXKADU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22ClN7O/c1-14-29-22-17(23(26)28-13-25)11-15(30-7-9-32-10-8-30)12-20(22)31(14)19-5-6-27-21-16(19)3-2-4-18(21)24/h2-6,11-13H,7-10H2,1H3,(H3,25,26,28)/p+1.
What are the key properties of [[amino-[1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]methylidene]amino]methylideneazanium?
[[amino-[1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]methylidene]amino]methylideneazanium has a molecular weight of 448.94 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[1-(8-chloroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]methylidene]amino]methylideneazanium is sourced from PubChem (CID 142311530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).