N-[(1-icosa-5,8,11,14,17-pentaenoylpiperidin-4-yl)methyl]-N,5-dimethyl-1-oxidopyrazin-1-ium-2-carboxamide

C33H48N4O3 — CID 123644831

IUPACN-[(1-icosa-5,8,11,14,17-pentaenoylpiperidin-4-yl)methyl]-N,5-dimethyl-1-oxidopyrazin-1-ium-2-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)N1CCC(CN(C)C(=O)c2cnc(C)c[n+]2[O-])CC1
InChIInChI=1S/C33H48N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(38)36-24-22-30(23-25-36)28-35(3)33(39)31-26-34-29(2)27-37(31)40/h5-6,8-9,11-12,14-15,17-18,26-27,30H,4,7,10,13,16,19-25,28H2,1-3H3
InChIKeyCVCITSIKDLADDM-UHFFFAOYSA-N
MW548.77 g/mol
LogP6.26
Rot. Bonds16

About N-[(1-icosa-5,8,11,14,17-pentaenoylpiperidin-4-yl)methyl]-N,5-dimethyl-1-oxidopyrazin-1-ium-2-carboxamide

N-[(1-icosa-5,8,11,14,17-pentaenoylpiperidin-4-yl)methyl]-N,5-dimethyl-1-oxidopyrazin-1-ium-2-carboxamide (PubChem CID 123644831) has the molecular formula C33H48N4O3 and a molecular weight of 548.77 g/mol. Its IUPAC name is N-[(1-icosa-5,8,11,14,17-pentaenoylpiperidin-4-yl)methyl]-N,5-dimethyl-1-oxidopyrazin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[(1-icosa-5,8,11,14,17-pentaenoylpiperidin-4-yl)methyl]-N,5-dimethyl-1-oxidopyrazin-1-ium-2-carboxamide
PubChem CID123644831
Molecular FormulaC33H48N4O3
Molecular Weight548.77 g/mol
Exact Mass548.37
IUPAC NameN-[(1-icosa-5,8,11,14,17-pentaenoylpiperidin-4-yl)methyl]-N,5-dimethyl-1-oxidopyrazin-1-ium-2-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)N1CCC(CN(C)C(=O)c2cnc(C)c[n+]2[O-])CC1
InChIInChI=1S/C33H48N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(38)36-24-22-30(23-25-36)28-35(3)33(39)31-26-34-29(2)27-37(31)40/h5-6,8-9,11-12,14-15,17-18,26-27,30H,4,7,10,13,16,19-25,28H2,1-3H3
InChIKeyCVCITSIKDLADDM-UHFFFAOYSA-N
XLogP6.26
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
CID 118539604
(5Z,8Z,11Z,14Z,17Z)-1-morpholin-4-ylicosa-5,8,11,14,17-pentaen-1-one
CID 138969257
(5Z,8Z,11Z,14Z,17Z)-N-[[(3R)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]icosa-5,8,11,14,17-pentaenamide
CID 118539551
2-[(3S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 140637359
1-[4-(2,5-dihydropyridine-3-carbonyl)piperazin-1-yl]icosa-5,8,11,14,17-pentaen-1-one
CID 123971654
(5E,8E,11E,14E,17E)-N-[2-[methyl-[2-[[(E)-4-(6-methyl-3-pyridinyl)but-3-enoyl]amino]ethyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 88959620
N-[(2S)-1-(4-icosa-5,8,11,14,17-pentaenoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
CID 123267962
4-(ethylamino)-N,6-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
CID 81235486
(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one
CID 91705178
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
CID 54874514
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485

Frequently Asked Questions

What is the IUPAC name of N-[(1-icosa-5,8,11,14,17-pentaenoylpiperidin-4-yl)methyl]-N,5-dimethyl-1-oxidopyrazin-1-ium-2-carboxamide?
The IUPAC name of N-[(1-icosa-5,8,11,14,17-pentaenoylpiperidin-4-yl)methyl]-N,5-dimethyl-1-oxidopyrazin-1-ium-2-carboxamide (CID 123644831) is N-[(1-icosa-5,8,11,14,17-pentaenoylpiperidin-4-yl)methyl]-N,5-dimethyl-1-oxidopyrazin-1-ium-2-carboxamide.
What is the SMILES notation for N-[(1-icosa-5,8,11,14,17-pentaenoylpiperidin-4-yl)methyl]-N,5-dimethyl-1-oxidopyrazin-1-ium-2-carboxamide?
The canonical SMILES for N-[(1-icosa-5,8,11,14,17-pentaenoylpiperidin-4-yl)methyl]-N,5-dimethyl-1-oxidopyrazin-1-ium-2-carboxamide is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)N1CCC(CN(C)C(=O)c2cnc(C)c[n+]2[O-])CC1.
What is the InChIKey of N-[(1-icosa-5,8,11,14,17-pentaenoylpiperidin-4-yl)methyl]-N,5-dimethyl-1-oxidopyrazin-1-ium-2-carboxamide?
The InChIKey is CVCITSIKDLADDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(38)36-24-22-30(23-25-36)28-35(3)33(39)31-26-34-29(2)27-37(31)40/h5-6,8-9,11-12,14-15,17-18,26-27,30H,4,7,10,13,16,19-25,28H2,1-3H3.
What are the key properties of N-[(1-icosa-5,8,11,14,17-pentaenoylpiperidin-4-yl)methyl]-N,5-dimethyl-1-oxidopyrazin-1-ium-2-carboxamide?
N-[(1-icosa-5,8,11,14,17-pentaenoylpiperidin-4-yl)methyl]-N,5-dimethyl-1-oxidopyrazin-1-ium-2-carboxamide has a molecular weight of 548.77 g/mol, XLogP of 6.26, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-icosa-5,8,11,14,17-pentaenoylpiperidin-4-yl)methyl]-N,5-dimethyl-1-oxidopyrazin-1-ium-2-carboxamide is sourced from PubChem (CID 123644831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).