N-[(Z)-[4-ethoxy-3-[(1-hydroxy-6-methoxypyridin-1-ium-2-carbonyl)amino]-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-4-hydroxy-4-methylcyclohexane-1-carbonitrilium

C24H30N4O5+2 — CID 170349455

IUPACN-[(Z)-[4-ethoxy-3-[(1-hydroxy-6-methoxypyridin-1-ium-2-carbonyl)amino]-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-4-hydroxy-4-methylcyclohexane-1-carbonitrilium
SMILES[H]/N=C1\C=C(OCC)C(NC(=O)c2cccc(OC)[n+]2O)=C\C1=C\[N+]#CC1CCC(C)(O)CC1
InChIInChI=1S/C24H29N4O5/c1-4-33-21-13-18(25)17(15-26-14-16-8-10-24(2,30)11-9-16)12-19(21)27-23(29)20-6-5-7-22(32-3)28(20)31/h5-7,12-13,15-16,25,30H,4,8-11H2,1-3H3,(H-,27,29,31)/q+1/p+1/b17-15-,25-18+
InChIKeyBJMXRSBUGMVQPR-XWKNSEBLSA-O
MW454.53 g/mol
LogP2.95
Rot. Bonds5

About N-[(Z)-[4-ethoxy-3-[(1-hydroxy-6-methoxypyridin-1-ium-2-carbonyl)amino]-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-4-hydroxy-4-methylcyclohexane-1-carbonitrilium

N-[(Z)-[4-ethoxy-3-[(1-hydroxy-6-methoxypyridin-1-ium-2-carbonyl)amino]-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-4-hydroxy-4-methylcyclohexane-1-carbonitrilium (PubChem CID 170349455) has the molecular formula C24H30N4O5+2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[(Z)-[4-ethoxy-3-[(1-hydroxy-6-methoxypyridin-1-ium-2-carbonyl)amino]-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-4-hydroxy-4-methylcyclohexane-1-carbonitrilium.

Molecular Properties

Compound NameN-[(Z)-[4-ethoxy-3-[(1-hydroxy-6-methoxypyridin-1-ium-2-carbonyl)amino]-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-4-hydroxy-4-methylcyclohexane-1-carbonitrilium
PubChem CID170349455
Molecular FormulaC24H30N4O5+2
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC NameN-[(Z)-[4-ethoxy-3-[(1-hydroxy-6-methoxypyridin-1-ium-2-carbonyl)amino]-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-4-hydroxy-4-methylcyclohexane-1-carbonitrilium
SMILES[H]/N=C1\C=C(OCC)C(NC(=O)c2cccc(OC)[n+]2O)=C\C1=C\[N+]#CC1CCC(C)(O)CC1
InChIInChI=1S/C24H29N4O5/c1-4-33-21-13-18(25)17(15-26-14-16-8-10-24(2,30)11-9-16)12-19(21)27-23(29)20-6-5-7-22(32-3)28(20)31/h5-7,12-13,15-16,25,30H,4,8-11H2,1-3H3,(H-,27,29,31)/q+1/p+1/b17-15-,25-18+
InChIKeyBJMXRSBUGMVQPR-XWKNSEBLSA-O
XLogP2.95
TPSA120.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(Z)-[4-ethoxy-3-[(1-hydroxy-6-methoxypyridin-1-ium-2-carbonyl)amino]-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-4-hydroxy-4-methylcyclohexane-1-carbonitrilium with MolForge

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Related Compounds

4-cyclopropyl-4-hydroxy-N-[(Z)-[3-[(1-hydroxy-6-methylpyridin-1-ium-2-carbonyl)amino]-6-imino-4-methoxycyclohexa-2,4-dien-1-ylidene]methyl]cyclohexane-1-carbonitrilium
CID 170359758
[(Z)-[3-[(6-cyclopropyl-1-hydroxypyridin-1-ium-2-carbonyl)amino]-4-ethoxy-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-methylidyneazanium
CID 170356215
N-[(3Z)-3-[[(4-cyclopropyl-4-hydroxycyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 170359766
6-cyclopropyl-N-[(3Z)-3-[[(4-cyclopropylcyclohexyl)methylideneamino]methylidene]-6-ethoxy-4-iminocyclohexa-1,5-dien-1-yl]-1-hydroxypyridin-1-ium-2-carboxamide
CID 170355773
N-[4-amino-2-ethoxy-5-[(4-hydroxy-4-methylcyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170359632
6-cyclopropyl-1-hydroxy-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyinden-5-yl]pyridin-1-ium-2-carboxamide
CID 176545141
N-[4-amino-2-ethoxy-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]phenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170354739
N-[4-amino-5-[(4-cyclopropylcyclohexyl)iminomethyl]-2-ethoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170361096
N-[4-amino-5-[(4-ethynyl-4-hydroxycyclohexyl)iminomethyl]-2-methoxyphenyl]-6-cyclopropyl-1-hydroxypyridin-1-ium-2-carboxamide
CID 170361448
N-[2-(4-cyclopropyl-4-hydroxycyclohexyl)-6-methoxyindol-1-ium-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 170361364
N-[4-amino-2-ethoxy-5-(methyliminomethyl)phenyl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 170361230
N-[2-[4-(cyanomethyl)-4-hydroxycyclohexyl]-6-methoxyindazol-5-yl]-1-hydroxy-6-methylpyridin-1-ium-2-carboxamide
CID 170356716

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-ethoxy-3-[(1-hydroxy-6-methoxypyridin-1-ium-2-carbonyl)amino]-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-4-hydroxy-4-methylcyclohexane-1-carbonitrilium?
The IUPAC name of N-[(Z)-[4-ethoxy-3-[(1-hydroxy-6-methoxypyridin-1-ium-2-carbonyl)amino]-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-4-hydroxy-4-methylcyclohexane-1-carbonitrilium (CID 170349455) is N-[(Z)-[4-ethoxy-3-[(1-hydroxy-6-methoxypyridin-1-ium-2-carbonyl)amino]-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-4-hydroxy-4-methylcyclohexane-1-carbonitrilium.
What is the SMILES notation for N-[(Z)-[4-ethoxy-3-[(1-hydroxy-6-methoxypyridin-1-ium-2-carbonyl)amino]-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-4-hydroxy-4-methylcyclohexane-1-carbonitrilium?
The canonical SMILES for N-[(Z)-[4-ethoxy-3-[(1-hydroxy-6-methoxypyridin-1-ium-2-carbonyl)amino]-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-4-hydroxy-4-methylcyclohexane-1-carbonitrilium is [H]/N=C1\C=C(OCC)C(NC(=O)c2cccc(OC)[n+]2O)=C\C1=C\[N+]#CC1CCC(C)(O)CC1.
What is the InChIKey of N-[(Z)-[4-ethoxy-3-[(1-hydroxy-6-methoxypyridin-1-ium-2-carbonyl)amino]-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-4-hydroxy-4-methylcyclohexane-1-carbonitrilium?
The InChIKey is BJMXRSBUGMVQPR-XWKNSEBLSA-O. The full InChI is InChI=1S/C24H29N4O5/c1-4-33-21-13-18(25)17(15-26-14-16-8-10-24(2,30)11-9-16)12-19(21)27-23(29)20-6-5-7-22(32-3)28(20)31/h5-7,12-13,15-16,25,30H,4,8-11H2,1-3H3,(H-,27,29,31)/q+1/p+1/b17-15-,25-18+.
What are the key properties of N-[(Z)-[4-ethoxy-3-[(1-hydroxy-6-methoxypyridin-1-ium-2-carbonyl)amino]-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-4-hydroxy-4-methylcyclohexane-1-carbonitrilium?
N-[(Z)-[4-ethoxy-3-[(1-hydroxy-6-methoxypyridin-1-ium-2-carbonyl)amino]-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-4-hydroxy-4-methylcyclohexane-1-carbonitrilium has a molecular weight of 454.53 g/mol, XLogP of 2.95, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-ethoxy-3-[(1-hydroxy-6-methoxypyridin-1-ium-2-carbonyl)amino]-6-iminocyclohexa-2,4-dien-1-ylidene]methyl]-4-hydroxy-4-methylcyclohexane-1-carbonitrilium is sourced from PubChem (CID 170349455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).