6-[4-[(7-chloro-1,2,3,4-tetrahydroacridin-10-ium-9-yl)amino]butyl]-2-[(Z)-hydroxyiminomethyl]pyridin-3-ol

C23H26ClN4O2+ — CID 172916166

IUPAC6-[4-[(7-chloro-1,2,3,4-tetrahydroacridin-10-ium-9-yl)amino]butyl]-2-[(Z)-hydroxyiminomethyl]pyridin-3-ol
SMILESO/N=C\c1nc(CCCCNc2c3c([nH+]c4ccc(Cl)cc24)CCCC3)ccc1O
InChIInChI=1S/C23H25ClN4O2/c24-15-8-10-20-18(13-15)23(17-6-1-2-7-19(17)28-20)25-12-4-3-5-16-9-11-22(29)21(27-16)14-26-30/h8-11,13-14,29-30H,1-7,12H2,(H,25,28)/p+1/b26-14-
InChIKeyAEGVBHAVNJPGMI-WGARJPEWSA-O
MW425.94 g/mol
LogP4.53
Rot. Bonds7

About 6-[4-[(7-chloro-1,2,3,4-tetrahydroacridin-10-ium-9-yl)amino]butyl]-2-[(Z)-hydroxyiminomethyl]pyridin-3-ol

6-[4-[(7-chloro-1,2,3,4-tetrahydroacridin-10-ium-9-yl)amino]butyl]-2-[(Z)-hydroxyiminomethyl]pyridin-3-ol (PubChem CID 172916166) has the molecular formula C23H26ClN4O2+ and a molecular weight of 425.94 g/mol. Its IUPAC name is 6-[4-[(7-chloro-1,2,3,4-tetrahydroacridin-10-ium-9-yl)amino]butyl]-2-[(Z)-hydroxyiminomethyl]pyridin-3-ol.

Molecular Properties

Compound Name6-[4-[(7-chloro-1,2,3,4-tetrahydroacridin-10-ium-9-yl)amino]butyl]-2-[(Z)-hydroxyiminomethyl]pyridin-3-ol
PubChem CID172916166
Molecular FormulaC23H26ClN4O2+
Molecular Weight425.94 g/mol
Exact Mass425.17
IUPAC Name6-[4-[(7-chloro-1,2,3,4-tetrahydroacridin-10-ium-9-yl)amino]butyl]-2-[(Z)-hydroxyiminomethyl]pyridin-3-ol
SMILESO/N=C\c1nc(CCCCNc2c3c([nH+]c4ccc(Cl)cc24)CCCC3)ccc1O
InChIInChI=1S/C23H25ClN4O2/c24-15-8-10-20-18(13-15)23(17-6-1-2-7-19(17)28-20)25-12-4-3-5-16-9-11-22(29)21(27-16)14-26-30/h8-11,13-14,29-30H,1-7,12H2,(H,25,28)/p+1/b26-14-
InChIKeyAEGVBHAVNJPGMI-WGARJPEWSA-O
XLogP4.53
TPSA91.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.53
H-Bond Donors ≤ 53
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': 'oxime_1', '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 6-[4-[(7-chloro-1,2,3,4-tetrahydroacridin-10-ium-9-yl)amino]butyl]-2-[(Z)-hydroxyiminomethyl]pyridin-3-ol?
The IUPAC name of 6-[4-[(7-chloro-1,2,3,4-tetrahydroacridin-10-ium-9-yl)amino]butyl]-2-[(Z)-hydroxyiminomethyl]pyridin-3-ol (CID 172916166) is 6-[4-[(7-chloro-1,2,3,4-tetrahydroacridin-10-ium-9-yl)amino]butyl]-2-[(Z)-hydroxyiminomethyl]pyridin-3-ol.
What is the SMILES notation for 6-[4-[(7-chloro-1,2,3,4-tetrahydroacridin-10-ium-9-yl)amino]butyl]-2-[(Z)-hydroxyiminomethyl]pyridin-3-ol?
The canonical SMILES for 6-[4-[(7-chloro-1,2,3,4-tetrahydroacridin-10-ium-9-yl)amino]butyl]-2-[(Z)-hydroxyiminomethyl]pyridin-3-ol is O/N=C\c1nc(CCCCNc2c3c([nH+]c4ccc(Cl)cc24)CCCC3)ccc1O.
What is the InChIKey of 6-[4-[(7-chloro-1,2,3,4-tetrahydroacridin-10-ium-9-yl)amino]butyl]-2-[(Z)-hydroxyiminomethyl]pyridin-3-ol?
The InChIKey is AEGVBHAVNJPGMI-WGARJPEWSA-O. The full InChI is InChI=1S/C23H25ClN4O2/c24-15-8-10-20-18(13-15)23(17-6-1-2-7-19(17)28-20)25-12-4-3-5-16-9-11-22(29)21(27-16)14-26-30/h8-11,13-14,29-30H,1-7,12H2,(H,25,28)/p+1/b26-14-.
What are the key properties of 6-[4-[(7-chloro-1,2,3,4-tetrahydroacridin-10-ium-9-yl)amino]butyl]-2-[(Z)-hydroxyiminomethyl]pyridin-3-ol?
6-[4-[(7-chloro-1,2,3,4-tetrahydroacridin-10-ium-9-yl)amino]butyl]-2-[(Z)-hydroxyiminomethyl]pyridin-3-ol has a molecular weight of 425.94 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(7-chloro-1,2,3,4-tetrahydroacridin-10-ium-9-yl)amino]butyl]-2-[(Z)-hydroxyiminomethyl]pyridin-3-ol is sourced from PubChem (CID 172916166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).