(Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile;ethane

C33H48N4 — CID 143346726

IUPAC(Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile;ethane
SMILESC=C(C)C1=CC(C(=C)NCCC#CC/C(C(=C)CC(C)(C)C)=C(/C)CC)=NC(=C)N1/C(C#N)=C\C.CC
InChIInChI=1S/C31H42N4.C2H6/c1-12-23(5)28(24(6)20-31(9,10)11)17-15-14-16-18-33-25(7)29-19-30(22(3)4)35(26(8)34-29)27(13-2)21-32;1-2/h13,19,33H,3,6-8,12,16-18,20H2,1-2,4-5,9-11H3;1-2H3/b27-13-,28-23+;
InChIKeyUSODSDPQVQMTCN-OIBIFPRSSA-N
MW500.78 g/mol
LogP8.73
Rot. Bonds10

About (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile;ethane

(Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile;ethane (PubChem CID 143346726) has the molecular formula C33H48N4 and a molecular weight of 500.78 g/mol. Its IUPAC name is (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile;ethane.

Molecular Properties

Compound Name(Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile;ethane
PubChem CID143346726
Molecular FormulaC33H48N4
Molecular Weight500.78 g/mol
Exact Mass500.39
IUPAC Name(Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile;ethane
SMILESC=C(C)C1=CC(C(=C)NCCC#CC/C(C(=C)CC(C)(C)C)=C(/C)CC)=NC(=C)N1/C(C#N)=C\C.CC
InChIInChI=1S/C31H42N4.C2H6/c1-12-23(5)28(24(6)20-31(9,10)11)17-15-14-16-18-33-25(7)29-19-30(22(3)4)35(26(8)34-29)27(13-2)21-32;1-2/h13,19,33H,3,6-8,12,16-18,20H2,1-2,4-5,9-11H3;1-2H3/b27-13-,28-23+;
InChIKeyUSODSDPQVQMTCN-OIBIFPRSSA-N
XLogP8.73
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.78
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile;ethane with MolForge

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Related Compounds

(Z,6E)-6-but-3-en-2-ylidene-N-[1-[(2E)-1-ethyl-2-(methylaminomethylidene)-6-prop-1-en-2-ylpyrimidin-4-yl]ethenyl]-9,9-dimethyl-7-methylidenedec-4-en-2-amine;methanamine;propane
CID 143344958
(Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile
CID 143346727

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile;ethane?
The IUPAC name of (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile;ethane (CID 143346726) is (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile;ethane.
What is the SMILES notation for (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile;ethane?
The canonical SMILES for (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile;ethane is C=C(C)C1=CC(C(=C)NCCC#CC/C(C(=C)CC(C)(C)C)=C(/C)CC)=NC(=C)N1/C(C#N)=C\C.CC.
What is the InChIKey of (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile;ethane?
The InChIKey is USODSDPQVQMTCN-OIBIFPRSSA-N. The full InChI is InChI=1S/C31H42N4.C2H6/c1-12-23(5)28(24(6)20-31(9,10)11)17-15-14-16-18-33-25(7)29-19-30(22(3)4)35(26(8)34-29)27(13-2)21-32;1-2/h13,19,33H,3,6-8,12,16-18,20H2,1-2,4-5,9-11H3;1-2H3/b27-13-,28-23+;.
What are the key properties of (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile;ethane?
(Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile;ethane has a molecular weight of 500.78 g/mol, XLogP of 8.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[1-[[(6E)-6-butan-2-ylidene-9,9-dimethyl-7-methylidenedec-3-ynyl]amino]ethenyl]-2-methylidene-6-prop-1-en-2-ylpyrimidin-1-yl]but-2-enenitrile;ethane is sourced from PubChem (CID 143346726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).