N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide

C24H32N5O3+ — CID 170348379

IUPACN-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
SMILESCN(C)c1cc(N)c(/C=N/C2CCC(O)CC2)cc1NC(=O)c1cccc(C2CC2)[n+]1O
InChIInChI=1S/C24H31N5O3/c1-28(2)23-13-19(25)16(14-26-17-8-10-18(30)11-9-17)12-20(23)27-24(31)22-5-3-4-21(29(22)32)15-6-7-15/h3-5,12-15,17-18,25,30-32H,6-11H2,1-2H3/p+1/b26-14+
InChIKeyGKHCKRYYWMGMDV-VULFUBBASA-O
MW438.55 g/mol
LogP2.71
Rot. Bonds6

About N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide

N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide (PubChem CID 170348379) has the molecular formula C24H32N5O3+ and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
PubChem CID170348379
Molecular FormulaC24H32N5O3+
Molecular Weight438.55 g/mol
Exact Mass438.25
IUPAC NameN-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
SMILESCN(C)c1cc(N)c(/C=N/C2CCC(O)CC2)cc1NC(=O)c1cccc(C2CC2)[n+]1O
InChIInChI=1S/C24H31N5O3/c1-28(2)23-13-19(25)16(14-26-17-8-10-18(30)11-9-17)12-20(23)27-24(31)22-5-3-4-21(29(22)32)15-6-7-15/h3-5,12-15,17-18,25,30-32H,6-11H2,1-2H3/p+1/b26-14+
InChIKeyGKHCKRYYWMGMDV-VULFUBBASA-O
XLogP2.71
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?
The IUPAC name of N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide (CID 170348379) is N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide is CN(C)c1cc(N)c(/C=N/C2CCC(O)CC2)cc1NC(=O)c1cccc(C2CC2)[n+]1O.
What is the InChIKey of N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?
The InChIKey is GKHCKRYYWMGMDV-VULFUBBASA-O. The full InChI is InChI=1S/C24H31N5O3/c1-28(2)23-13-19(25)16(14-26-17-8-10-18(30)11-9-17)12-20(23)27-24(31)22-5-3-4-21(29(22)32)15-6-7-15/h3-5,12-15,17-18,25,30-32H,6-11H2,1-2H3/p+1/b26-14+.
What are the key properties of N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide?
N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(dimethylamino)-5-[(4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide is sourced from PubChem (CID 170348379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).