azanium 5-cyano-3-[(E,3Z)-3-(5-cyano-1-hexyl-4-methyl-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-1-hexyl-4-methyl-6-oxopyridin-2-olate

C29H39N5O4 — CID 90474859

IUPACazanium 5-cyano-3-[(E,3Z)-3-(5-cyano-1-hexyl-4-methyl-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-1-hexyl-4-methyl-6-oxopyridin-2-olate
SMILESCCCCCCN1C(=O)C(C#N)=C(C)/C(=C/C=C/c2c(C)c(C#N)c(=O)n(CCCCCC)c2[O-])C1=O.[NH4+]
InChIInChI=1S/C29H36N4O4.H3N/c1-5-7-9-11-16-32-26(34)22(20(3)24(18-30)28(32)36)14-13-15-23-21(4)25(19-31)29(37)33(27(23)35)17-12-10-8-6-2;/h13-15,34H,5-12,16-17H2,1-4H3;1H3/b14-13+,23-15-;
InChIKeyNCIINKBTEAJJFH-OJJCFAEVSA-N
MW521.66 g/mol
LogP4.79
Rot. Bonds12

About azanium 5-cyano-3-[(E,3Z)-3-(5-cyano-1-hexyl-4-methyl-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-1-hexyl-4-methyl-6-oxopyridin-2-olate

azanium 5-cyano-3-[(E,3Z)-3-(5-cyano-1-hexyl-4-methyl-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-1-hexyl-4-methyl-6-oxopyridin-2-olate (PubChem CID 90474859) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is azanium 5-cyano-3-[(E,3Z)-3-(5-cyano-1-hexyl-4-methyl-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-1-hexyl-4-methyl-6-oxopyridin-2-olate.

Molecular Properties

Compound Nameazanium 5-cyano-3-[(E,3Z)-3-(5-cyano-1-hexyl-4-methyl-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-1-hexyl-4-methyl-6-oxopyridin-2-olate
PubChem CID90474859
Molecular FormulaC29H39N5O4
Molecular Weight521.66 g/mol
Exact Mass521.30
IUPAC Nameazanium 5-cyano-3-[(E,3Z)-3-(5-cyano-1-hexyl-4-methyl-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-1-hexyl-4-methyl-6-oxopyridin-2-olate
SMILESCCCCCCN1C(=O)C(C#N)=C(C)/C(=C/C=C/c2c(C)c(C#N)c(=O)n(CCCCCC)c2[O-])C1=O.[NH4+]
InChIInChI=1S/C29H36N4O4.H3N/c1-5-7-9-11-16-32-26(34)22(20(3)24(18-30)28(32)36)14-13-15-23-21(4)25(19-31)29(37)33(27(23)35)17-12-10-8-6-2;/h13-15,34H,5-12,16-17H2,1-4H3;1H3/b14-13+,23-15-;
InChIKeyNCIINKBTEAJJFH-OJJCFAEVSA-N
XLogP4.79
TPSA166.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azanium 5-cyano-3-[(E,3Z)-3-(5-cyano-1-hexyl-4-methyl-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-1-hexyl-4-methyl-6-oxopyridin-2-olate?
The IUPAC name of azanium 5-cyano-3-[(E,3Z)-3-(5-cyano-1-hexyl-4-methyl-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-1-hexyl-4-methyl-6-oxopyridin-2-olate (CID 90474859) is azanium 5-cyano-3-[(E,3Z)-3-(5-cyano-1-hexyl-4-methyl-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-1-hexyl-4-methyl-6-oxopyridin-2-olate.
What is the SMILES notation for azanium 5-cyano-3-[(E,3Z)-3-(5-cyano-1-hexyl-4-methyl-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-1-hexyl-4-methyl-6-oxopyridin-2-olate?
The canonical SMILES for azanium 5-cyano-3-[(E,3Z)-3-(5-cyano-1-hexyl-4-methyl-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-1-hexyl-4-methyl-6-oxopyridin-2-olate is CCCCCCN1C(=O)C(C#N)=C(C)/C(=C/C=C/c2c(C)c(C#N)c(=O)n(CCCCCC)c2[O-])C1=O.[NH4+].
What is the InChIKey of azanium 5-cyano-3-[(E,3Z)-3-(5-cyano-1-hexyl-4-methyl-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-1-hexyl-4-methyl-6-oxopyridin-2-olate?
The InChIKey is NCIINKBTEAJJFH-OJJCFAEVSA-N. The full InChI is InChI=1S/C29H36N4O4.H3N/c1-5-7-9-11-16-32-26(34)22(20(3)24(18-30)28(32)36)14-13-15-23-21(4)25(19-31)29(37)33(27(23)35)17-12-10-8-6-2;/h13-15,34H,5-12,16-17H2,1-4H3;1H3/b14-13+,23-15-;.
What are the key properties of azanium 5-cyano-3-[(E,3Z)-3-(5-cyano-1-hexyl-4-methyl-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-1-hexyl-4-methyl-6-oxopyridin-2-olate?
azanium 5-cyano-3-[(E,3Z)-3-(5-cyano-1-hexyl-4-methyl-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-1-hexyl-4-methyl-6-oxopyridin-2-olate has a molecular weight of 521.66 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 5-cyano-3-[(E,3Z)-3-(5-cyano-1-hexyl-4-methyl-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-1-hexyl-4-methyl-6-oxopyridin-2-olate is sourced from PubChem (CID 90474859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).